1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one

C102H98N6O9S — CID 158919004

IUPAC1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one
SMILESCC1CCOc2ccccc21.Cc1c[nH]c2ccccc12.Cc1cc(=O)[nH]c2ccccc12.Cc1cc(=O)oc2ccccc12.Cc1ccc2c(c1)OCCO2.Cc1ccc2c(c1)OCO2.Cc1ccnc2ccccc12.Cc1cncc2ccccc12.Cc1coc2ccccc12.Cc1csc2ccccc12.Cn1cnc2ccccc21
InChIInChI=1S/C10H9NO.2C10H9N.C10H8O2.C10H12O.C9H9N.C9H10O2.C9H8O.C9H8S.C8H8N2.C8H8O2/c1-7-6-10(12)11-9-5-3-2-4-8(7)9;1-8-6-11-7-9-4-2-3-5-10(8)9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-7-6-10-9-5-3-2-4-8(7)9;1-7-2-3-8-9(6-7)11-5-4-10-8;2*1-7-6-10-9-5-3-2-4-8(7)9;1-10-6-9-7-4-2-3-5-8(7)10;1-6-2-3-7-8(4-6)10-5-9-7/h2-6H,1H3,(H,11,12);2*2-7H,1H3;2-6H,1H3;2-5,8H,6-7H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;3*2-6H,1H3;2-4H,5H2,1H3
InChIKeyJHPDVPMYNXGHBR-UHFFFAOYSA-N
MW1584.01 g/mol
LogP25.09
Rot. Bonds

About 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one

1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one (PubChem CID 158919004) has the molecular formula C102H98N6O9S and a molecular weight of 1584.01 g/mol. Its IUPAC name is 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one
PubChem CID158919004
Molecular FormulaC102H98N6O9S
Molecular Weight1584.01 g/mol
Exact Mass1582.71
IUPAC Name1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one
SMILESCC1CCOc2ccccc21.Cc1c[nH]c2ccccc12.Cc1cc(=O)[nH]c2ccccc12.Cc1cc(=O)oc2ccccc12.Cc1ccc2c(c1)OCCO2.Cc1ccc2c(c1)OCO2.Cc1ccnc2ccccc12.Cc1cncc2ccccc12.Cc1coc2ccccc12.Cc1csc2ccccc12.Cn1cnc2ccccc21
InChIInChI=1S/C10H9NO.2C10H9N.C10H8O2.C10H12O.C9H9N.C9H10O2.C9H8O.C9H8S.C8H8N2.C8H8O2/c1-7-6-10(12)11-9-5-3-2-4-8(7)9;1-8-6-11-7-9-4-2-3-5-10(8)9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-7-6-10-9-5-3-2-4-8(7)9;1-7-2-3-8-9(6-7)11-5-4-10-8;2*1-7-6-10-9-5-3-2-4-8(7)9;1-10-6-9-7-4-2-3-5-8(7)10;1-6-2-3-7-8(4-6)10-5-9-7/h2-6H,1H3,(H,11,12);2*2-7H,1H3;2-6H,1H3;2-5,8H,6-7H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;3*2-6H,1H3;2-4H,5H2,1H3
InChIKeyJHPDVPMYNXGHBR-UHFFFAOYSA-N
XLogP25.09
TPSA181.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.01
LogP ≤ 525.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one?
The IUPAC name of 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one (CID 158919004) is 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one?
The canonical SMILES for 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one is CC1CCOc2ccccc21.Cc1c[nH]c2ccccc12.Cc1cc(=O)[nH]c2ccccc12.Cc1cc(=O)oc2ccccc12.Cc1ccc2c(c1)OCCO2.Cc1ccc2c(c1)OCO2.Cc1ccnc2ccccc12.Cc1cncc2ccccc12.Cc1coc2ccccc12.Cc1csc2ccccc12.Cn1cnc2ccccc21.
What is the InChIKey of 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one?
The InChIKey is JHPDVPMYNXGHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.2C10H9N.C10H8O2.C10H12O.C9H9N.C9H10O2.C9H8O.C9H8S.C8H8N2.C8H8O2/c1-7-6-10(12)11-9-5-3-2-4-8(7)9;1-8-6-11-7-9-4-2-3-5-10(8)9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-7-6-10-9-5-3-2-4-8(7)9;1-7-2-3-8-9(6-7)11-5-4-10-8;2*1-7-6-10-9-5-3-2-4-8(7)9;1-10-6-9-7-4-2-3-5-8(7)10;1-6-2-3-7-8(4-6)10-5-9-7/h2-6H,1H3,(H,11,12);2*2-7H,1H3;2-6H,1H3;2-5,8H,6-7H2,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;3*2-6H,1H3;2-4H,5H2,1H3.
What are the key properties of 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one?
1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one has a molecular weight of 1584.01 g/mol, XLogP of 25.09, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 158919004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).