ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one

C127H179N13O6S2 — CID 161098164

IUPACethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CCN2C=CC=CN2C1=O.CC1=Cc2ccccc2C1.CC1CCc2ccccc21.Cc1c[nH]c2ccccc12.Cc1ccc2c(c1)CCC(=O)N2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1.Cc1cnc2ccccn12.Cc1cnc2sccn12.Cn1c(=O)[nH]c2ccccc21.Cn1cnc2ccccc21
InChIInChI=1S/C10H11NO.C10H10.C10H12.C9H10N2O.C9H9N.C9H10O.C8H8N2O.2C8H8N2.C8H7NS.C8H8O2.C6H6N2S.12C2H6/c1-7-2-4-9-8(6-7)3-5-10(12)11-9;1-8-6-9-4-2-3-5-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;1-8-4-7-10-5-2-3-6-11(10)9(8)12;1-7-6-10-9-5-3-2-4-8(7)9;1-7-2-3-9-8(6-7)4-5-10-9;1-10-7-5-3-2-4-6(7)9-8(10)11;1-10-6-9-7-4-2-3-5-8(7)10;1-7-6-9-8-4-2-3-5-10(7)8;2*1-6-2-3-7-8(4-6)10-5-9-7;1-5-4-7-6-8(5)2-3-9-6;12*1-2/h2,4,6H,3,5H2,1H3,(H,11,12);2-6H,7H2,1H3;2-5,8H,6-7H2,1H3;2-6H,7H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-5H,1H3,(H,9,11);2*2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4H,1H3;12*1-2H3
InChIKeyUIBMHKMFGSPYQF-UHFFFAOYSA-N
MW2048.05 g/mol
LogP35.13
Rot. Bonds

About ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one

ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one (PubChem CID 161098164) has the molecular formula C127H179N13O6S2 and a molecular weight of 2048.05 g/mol. Its IUPAC name is ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one.

Molecular Properties

Compound Nameethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
PubChem CID161098164
Molecular FormulaC127H179N13O6S2
Molecular Weight2048.05 g/mol
Exact Mass2046.35
IUPAC Nameethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CCN2C=CC=CN2C1=O.CC1=Cc2ccccc2C1.CC1CCc2ccccc21.Cc1c[nH]c2ccccc12.Cc1ccc2c(c1)CCC(=O)N2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1.Cc1cnc2ccccn12.Cc1cnc2sccn12.Cn1c(=O)[nH]c2ccccc21.Cn1cnc2ccccc21
InChIInChI=1S/C10H11NO.C10H10.C10H12.C9H10N2O.C9H9N.C9H10O.C8H8N2O.2C8H8N2.C8H7NS.C8H8O2.C6H6N2S.12C2H6/c1-7-2-4-9-8(6-7)3-5-10(12)11-9;1-8-6-9-4-2-3-5-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;1-8-4-7-10-5-2-3-6-11(10)9(8)12;1-7-6-10-9-5-3-2-4-8(7)9;1-7-2-3-9-8(6-7)4-5-10-9;1-10-7-5-3-2-4-6(7)9-8(10)11;1-10-6-9-7-4-2-3-5-8(7)10;1-7-6-9-8-4-2-3-5-10(7)8;2*1-6-2-3-7-8(4-6)10-5-9-7;1-5-4-7-6-8(5)2-3-9-6;12*1-2/h2,4,6H,3,5H2,1H3,(H,11,12);2-6H,7H2,1H3;2-5,8H,6-7H2,1H3;2-6H,7H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-5H,1H3,(H,9,11);2*2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4H,1H3;12*1-2H3
InChIKeyUIBMHKMFGSPYQF-UHFFFAOYSA-N
XLogP35.13
TPSA199.23 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002048.05
LogP ≤ 535.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one with MolForge

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Related Compounds

ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 157671941
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylfuran;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;3-methylisoquinoline;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;2-methylquinoline;6-methylquinoline
CID 157943395
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
CID 157947090
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 158590928
4-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;7-methyl-1-benzofuran;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;8-methyl-4H-chromene;4-methyldibenzofuran;8-methyl-5,6-dihydrobenzimidazolo[2,1-a]isoquinoline;8-methyl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-1H-indole;9-methyl-11H-isoindolo[2,1-a]benzimidazole;6-methylquinoline
CID 158592895
2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;2-tert-butyl-4,6-dimethyl-1,3-benzothiazole;1-[2-(2-tert-butyl-4-fluoro-1,3-benzothiazol-6-yl)phenyl]-N,N-dimethylmethanamine;6-tert-butylisoquinoline;2-tert-butyl-6-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butyl-6-propan-2-yl-1,3-benzothiazole;ethyl 2-tert-butyl-1,3-benzothiazole-6-carboxylate
CID 158639311
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
CID 158859758
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 158878004
1,4-di(propan-2-yl)benzene;4,7-di(propan-2-yl)-1H-benzimidazole;4,7-di(propan-2-yl)-1,3-benzodioxole;4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;4,7-di(propan-2-yl)-1,3-benzothiazole;4,7-di(propan-2-yl)-2,1-benzothiazole;1,4-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexene;4,7-di(propan-2-yl)-2,3-dihydro-1H-indene;1,4-di(propan-2-yl)naphthalene;2,5-di(propan-2-yl)pyridine;3,6-di(propan-2-yl)-1H-pyridin-2-one;5,8-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene;pentakis(2-methylpropane);5-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;2-propan-2-yl-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 158909388
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 159093407
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;6-methylquinoline
CID 159188599
2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-9-ethylcarbazole;3-tert-butylfluoren-9-one;6-tert-butylisoquinoline;2-tert-butyl-6-methoxy-4-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;3-tert-butylquinoline
CID 159286714

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one?
The IUPAC name of ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one (CID 161098164) is ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one.
What is the SMILES notation for ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one?
The canonical SMILES for ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CCN2C=CC=CN2C1=O.CC1=Cc2ccccc2C1.CC1CCc2ccccc21.Cc1c[nH]c2ccccc12.Cc1ccc2c(c1)CCC(=O)N2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2ncsc2c1.Cc1cnc2ccccn12.Cc1cnc2sccn12.Cn1c(=O)[nH]c2ccccc21.Cn1cnc2ccccc21.
What is the InChIKey of ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one?
The InChIKey is UIBMHKMFGSPYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H10.C10H12.C9H10N2O.C9H9N.C9H10O.C8H8N2O.2C8H8N2.C8H7NS.C8H8O2.C6H6N2S.12C2H6/c1-7-2-4-9-8(6-7)3-5-10(12)11-9;1-8-6-9-4-2-3-5-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;1-8-4-7-10-5-2-3-6-11(10)9(8)12;1-7-6-10-9-5-3-2-4-8(7)9;1-7-2-3-9-8(6-7)4-5-10-9;1-10-7-5-3-2-4-6(7)9-8(10)11;1-10-6-9-7-4-2-3-5-8(7)10;1-7-6-9-8-4-2-3-5-10(7)8;2*1-6-2-3-7-8(4-6)10-5-9-7;1-5-4-7-6-8(5)2-3-9-6;12*1-2/h2,4,6H,3,5H2,1H3,(H,11,12);2-6H,7H2,1H3;2-5,8H,6-7H2,1H3;2-6H,7H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-5H,1H3,(H,9,11);2*2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4H,1H3;12*1-2H3.
What are the key properties of ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one?
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one has a molecular weight of 2048.05 g/mol, XLogP of 35.13, 0 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one is sourced from PubChem (CID 161098164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).