1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C204H295N17O9 — CID 157152490

IUPAC1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccno2)cc1.c1ccc(-c2ncccn2)cc1.c1ccc(-c2ncco2)cc1.c1ccc(-c2nnco2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2ccnc2)cc1.c1ccc(-n2nccn2)cc1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COC2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C10H8N2.C10H12.3C9H8N2.2C9H7NO.C9H11N.2C9H10O.C9H10.C8H7N3.C8H6N2O.C8H9NO.C8H8O.C7H6O2.16C4H10/c1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-9(5-3-1)11-7-6-10-8-11;1-2-4-8(5-3-1)9-6-7-10-11-9;1-2-4-8(5-3-1)9-10-6-7-11-9;1-2-4-8(5-3-1)9-6-7-10-11-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8(5-3-1)11-9-6-7-10-11;1-2-4-7(5-3-1)8-10-9-6-11-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7;16*1-4(2)3/h1-8H;1-2,5-6H,3-4,7-8H2;2*1-8H;1-7H,(H,10,11);2*1-7H;1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4-5H,3,6-7H2;1-7H;1-6H;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5H2;16*4H,1-3H3
InChIKeyALKLYNYBIRXLTC-UHFFFAOYSA-N
MW3129.71 g/mol
LogP57.43
Rot. Bonds8

About 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 157152490) has the molecular formula C204H295N17O9 and a molecular weight of 3129.71 g/mol. Its IUPAC name is 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
PubChem CID157152490
Molecular FormulaC204H295N17O9
Molecular Weight3129.71 g/mol
Exact Mass3127.31
IUPAC Name1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccno2)cc1.c1ccc(-c2ncccn2)cc1.c1ccc(-c2ncco2)cc1.c1ccc(-c2nnco2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2ccnc2)cc1.c1ccc(-n2nccn2)cc1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COC2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCO2
InChIInChI=1S/C10H8N2.C10H12.3C9H8N2.2C9H7NO.C9H11N.2C9H10O.C9H10.C8H7N3.C8H6N2O.C8H9NO.C8H8O.C7H6O2.16C4H10/c1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-9(5-3-1)11-7-6-10-8-11;1-2-4-8(5-3-1)9-6-7-10-11-9;1-2-4-8(5-3-1)9-10-6-7-11-9;1-2-4-8(5-3-1)9-6-7-10-11-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8(5-3-1)11-9-6-7-10-11;1-2-4-7(5-3-1)8-10-9-6-11-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7;16*1-4(2)3/h1-8H;1-2,5-6H,3-4,7-8H2;2*1-8H;1-7H,(H,10,11);2*1-7H;1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4-5H,3,6-7H2;1-7H;1-6H;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5H2;16*4H,1-3H3
InChIKeyALKLYNYBIRXLTC-UHFFFAOYSA-N
XLogP57.43
TPSA291.23 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003129.71
LogP ≤ 557.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

1-(6-benzoyl-1-methoxy-4-phenylpyridin-1-ium-2-yl)ethanone;2-butan-2-yloxyisoquinolin-2-ium;[1-(2,2-dimethylpropoxy)pyridin-1-ium-3-yl]-phenylmethanone;1-(2-ethylhexoxy)-2,4-diphenylpyridin-1-ium;10-(2-ethylpentoxy)acridin-10-ium;3-hexoxybenzo[f]isoquinolin-3-ium;1-hexoxy-2,4-diphenylpyridin-1-ium;1-methoxy-4-(2-phenylethoxy)pyrazine-1,4-diium;methyl 2-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]oxyacetate;2-methyl-3-phenoxy-1H-benzimidazol-3-ium;4-methyl-1-(2-phenylethoxy)pyrimidin-1-ium;2-methyl-1-phenylmethoxypyrazin-1-ium;1-pentan-2-yloxy-2-phenylpyrazol-2-ium;4-phenoxy-1-propoxypyridin-1-ium;2-phenyl-3-propan-2-yloxy-1,3-benzoxazol-3-ium;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone;2-propoxy-1H-isoindol-2-ium;pyrido[1,2-b][1,2]benzoxazol-6-ium;1-(4-quinolin-1-ium-1-yloxybutoxy)quinoxalin-1-ium
CID 157114962
1H-benzimidazole;1-benzofuran;2-benzofuran;2H-1,3-benzoxazine;2H-1,4-benzoxazine;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;2H-chromene;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;1H-indazole;1H-indole;3H-indole;1H-isochromene;2H-isoindole;isoquinoline;quinazoline;quinoline;quinoxaline
CID 157286707
1-benzyl-5-methylimidazole;1,4-dimethylpiperidine;ethane;2-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;1-methylbenzotriazole;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;6-methyl-2,3-dihydro-1-benzofuran;2-methyl-2,3-dihydrofuro[2,3-b]pyridine;2-methylfuran;tris(3-methylfuran);2-methylimidazo[1,2-a]pyridine;2-methyl-1H-imidazole;4-methylmorpholine;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;3-methyloxolane;2-methyl-5-phenylfuran;2-methylpyrazine;2-methylquinoxaline;5-methyl-1,2,4-thiadiazole;pyrazine;pyridazine;pyridine;pyrimidine
CID 157366026
1H-benzimidazole;1-benzofuran;2-benzofuran;1,2-benzoxazole;1,3-benzoxazole;cinnoline;6H-cyclopenta[b]pyridine;6H-cyclopenta[c]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;2H-indene;1H-indole;isoquinoline;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;quinazoline;quinoline;quinoxaline
CID 157558154
1H-benzimidazole;1-benzofuran;1,2-benzoxazole;1,3-benzoxazole;cinnoline;1H-indazole;1H-indole;isoquinoline;quinazoline;quinoline
CID 157625689
1,3-benzoxazole;cinnoline;2,3-dihydro-1H-indole;5,6-dihydro-4H-pyrano[3,2-d][1,2]oxazole;6,7-dihydro-5H-pyrano[2,3-d][1,2]oxazole;6,7-dihydro-5H-pyrano[2,3-d][1,3]oxazole;6,7-dihydro-5H-pyrano[3,2-d][1,3]oxazole;imidazo[1,5-a]pyrazine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,5-a]pyrimidine;imidazo[1,2-b]pyridazine;bis(imidazo[1,5-b]pyridazine);bis(1H-imidazo[4,5-b]pyridine);bis(3H-imidazo[4,5-c]pyridine);imidazo[1,5-c]pyrimidine;phthalazine;pyrazolo[1,5-a]pyridine;pyrazolo[1,5-c]pyrimidine;pyrimido[5,4-d]pyrimidine;5H-pyrrolo[3,4-b]pyridine;7H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[3,4-c]pyridine;quinazoline;2,3,4,5-tetrahydropyrano[2,3-b]pyrrole;2,3,4,5-tetrahydropyrano[2,3-c]pyrrole;1,4,5,6-tetrahydropyrano[3,2-d]pyrazole
CID 157801747
1-Benzofuran;1,2-benzoxazole;1,3-benzoxazole;cinnoline;(2,2-dimethylpropane);furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;isoquinoline;1,5-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;[1,2]oxazolo[5,4-b]pyridine;[1,2]oxazolo[4,5-c]pyridine;[1,2]oxazolo[5,4-c]pyridine;phthalazine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;pyrido[3,4-d]pyridazine;pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine
CID 157837102
1,3-benzodioxole;1,3-dihydro-2-benzofuran;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;henicosakis(2-methylpropane);1-phenylimidazole;4-phenylmorpholine;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpiperazine;1-phenylpiperidine;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyridine;3-phenylpyridine;4-phenylpyridine;2-phenylpyrimidine;2-phenyltriazole;2-pyridin-3-ylpyrimidine;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157937048
cumene;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione;3-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3,4-oxadiazole;3-propan-2-yl-1,2,4-oxadiazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyrimidine;5-propan-2-yl-1H-1,2,4-triazole
CID 157979101
ethane;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzofuran;5-propan-2-yl-1-benzofuran;5-propan-2-yl-3H-2-benzofuran-1-one;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one;3-propan-2-ylfuro[3,2-b]pyridine;6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazine;6-propan-2-yl-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one;6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine;6-propan-2-yl-[1,2,4]triazolo[1,5-b]pyridazine;6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;bis(7-propan-2-yl-2H-triazolo[4,5-b]pyridine)
CID 157990219
CID 158024979
CID 158024979
3,5-dimethyl-2H-indazole;5,6-dimethyl-1H-indazole;5,7-dimethyl-1H-indazole;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-1,3-dihydroindol-2-one;3-methyl-2H-indazole;5-methyl-1H-indazole;6-methyl-1H-indole;4-methylisoquinoline;5-(3-methylphenyl)-1,3-oxazole;5-(3-methylphenyl)-1H-pyrazole;2-(3-methylphenyl)pyridine;3-(3-methylphenyl)pyridine;5-(3-methylphenyl)-2H-tetrazole;toluene
CID 158032179

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The IUPAC name of 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 157152490) is 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc(-c2ccn[nH]2)cc1.c1ccc(-c2ccno2)cc1.c1ccc(-c2ncccn2)cc1.c1ccc(-c2ncco2)cc1.c1ccc(-c2nnco2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2ccnc2)cc1.c1ccc(-n2nccn2)cc1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COC2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The InChIKey is ALKLYNYBIRXLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C10H12.3C9H8N2.2C9H7NO.C9H11N.2C9H10O.C9H10.C8H7N3.C8H6N2O.C8H9NO.C8H8O.C7H6O2.16C4H10/c1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-9(5-3-1)11-7-6-10-8-11;1-2-4-8(5-3-1)9-6-7-10-11-9;1-2-4-8(5-3-1)9-10-6-7-11-9;1-2-4-8(5-3-1)9-6-7-10-11-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8(5-3-1)11-9-6-7-10-11;1-2-4-7(5-3-1)8-10-9-6-11-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7;16*1-4(2)3/h1-8H;1-2,5-6H,3-4,7-8H2;2*1-8H;1-7H,(H,10,11);2*1-7H;1-2,4,6,10H,3,5,7H2;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-2,4-5H,3,6-7H2;1-7H;1-6H;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5H2;16*4H,1-3H3.
What are the key properties of 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 3129.71 g/mol, XLogP of 57.43, 8 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;1,3-dihydro-2-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;hexadecakis(2-methylpropane);1-phenylimidazole;2-phenyl-1,3,4-oxadiazole;2-phenyl-1,3-oxazole;5-phenyl-1,2-oxazole;1-phenylpyrazole;5-phenyl-1H-pyrazole;2-phenylpyrimidine;2-phenyltriazole;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157152490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).