2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene — IUPAC name, SMILES, InChIKey & properties

Name: 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene

2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 157300079) has the molecular formula C112H113N9O2S2 and a molecular weight of 1681.33 g/mol. Its IUPAC name is 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name	2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID	157300079
Molecular Formula	C112H113N9O2S2
Molecular Weight	1681.33 g/mol
Exact Mass	1679.85
IUPAC Name	2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene
SMILES	CC1CCc2ccccc2C1.CC1Cc2ccccc2C1.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1cc2ccccc2s1.Cc1ccc2c(c1)CCCC2.Cc1ccc2ccccc2c1.Cc1cnc2ccccc2n1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1ncc2ccccc2n1
InChI	InChI=1S/2C11H14.C11H10.C10H12.2C9H8N2.C9H9N.C9H8O.C9H8S.C8H8N2.C8H7NO.C8H7NS/c31-9-6-7-10-4-2-3-5-11(10)8-9;1-8-6-9-4-2-3-5-10(9)7-8;1-7-10-6-8-4-2-3-5-9(8)11-7;1-7-6-10-8-4-2-3-5-9(8)11-7;31-7-6-8-4-2-3-5-9(8)10-7;31-6-9-7-4-2-3-5-8(7)10-6/h6-8H,2-5H2,1H3;2-5,9H,6-8H2,1H3;2-8H,1H3;2-5,8H,6-7H2,1H3;22-6H,1H3;2-6,10H,1H3;22-6H,1H3;2-5H,1H3,(H,9,10);22-5H,1H3
InChIKey	BBUHWXNPENXUGE-UHFFFAOYSA-N
XLogP	30.17
TPSA	148.09 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds
Heavy Atoms	125
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.33
LogP ≤ 5	30.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Analyze 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene (CID 157300079) is 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene is CC1CCc2ccccc2C1.CC1Cc2ccccc2C1.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1cc2ccccc2s1.Cc1ccc2c(c1)CCCC2.Cc1ccc2ccccc2c1.Cc1cnc2ccccc2n1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1ncc2ccccc2n1.

What is the InChIKey of 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is BBUHWXNPENXUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14.C11H10.C10H12.2C9H8N2.C9H9N.C9H8O.C9H8S.C8H8N2.C8H7NO.C8H7NS/c3*1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-6-9-4-2-3-5-10(9)7-8;1-7-10-6-8-4-2-3-5-9(8)11-7;1-7-6-10-8-4-2-3-5-9(8)11-7;3*1-7-6-8-4-2-3-5-9(8)10-7;3*1-6-9-7-4-2-3-5-8(7)10-6/h6-8H,2-5H2,1H3;2-5,9H,6-8H2,1H3;2-8H,1H3;2-5,8H,6-7H2,1H3;2*2-6H,1H3;2-6,10H,1H3;2*2-6H,1H3;2-5H,1H3,(H,9,10);2*2-5H,1H3.

What are the key properties of 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene?

Where does this data come from?

All data for 2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;2-methylnaphthalene;2-methylquinazoline;2-methylquinoxaline;2-methyl-1,2,3,4-tetrahydronaphthalene;6-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 157300079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).