3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline — IUPAC name, SMILES, InChIKey & properties

Name: 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline

3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline (PubChem CID 157338191) has the molecular formula C159H209N11O12S2 and a molecular weight of 2530.62 g/mol. Its IUPAC name is 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline.

Molecular Properties

Compound Name	3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline
PubChem CID	157338191
Molecular Formula	C159H209N11O12S2
Molecular Weight	2530.62 g/mol
Exact Mass	2528.55
IUPAC Name	3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline
SMILES	C1=CC2CCCOC2C=C1.C1=COc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
InChI	InChI=1S/C9H7N.C9H6O2.C9H12O.C9H8O.C9H10.C8H8O.C8H6O.C8H6S.3C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C4H10.15C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;21-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;31-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;21-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;41-2-4-7-6(3-1)8-5-9-7;1-4(2)3;151-2/h1-7H;1-6H;1-2,4,6,8-9H,3,5,7H2;1-4,6-7H,5H2;1-2,4-5H,3,6-7H2;1-4H,5-6H2;21-6H;1-5H,(H,8,9);1-4H,5H2;1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;21-5H;1-4H,5H2;4H,1-3H3;151-2H3
InChIKey	BGBXDSLDSCHQNV-UHFFFAOYSA-N
XLogP	47.78
TPSA	290.65 Å²
H-Bond Donors	4
H-Bond Acceptors	22
Rotatable Bonds
Heavy Atoms	184
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2530.62
LogP ≤ 5	47.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline?

The IUPAC name of 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline (CID 157338191) is 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline.

What is the SMILES notation for 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline?

The canonical SMILES for 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline is C1=CC2CCCOC2C=C1.C1=COc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.

What is the InChIKey of 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline?

The InChIKey is BGBXDSLDSCHQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C9H6O2.C9H12O.C9H8O.C9H10.C8H8O.C8H6O.C8H6S.3C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C4H10.15C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;1-4(2)3;15*1-2/h1-7H;1-6H;1-2,4,6,8-9H,3,5,7H2;1-4,6-7H,5H2;1-2,4-5H,3,6-7H2;1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-4H,5H2;1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;4H,1-3H3;15*1-2H3.

What are the key properties of 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline?

Where does this data come from?

All data for 3,4,4a,8a-tetrahydro-2H-chromene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;4H-chromene;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;2-methylpropane;quinoline is sourced from PubChem (CID 157338191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).