2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile

C12H13N3 — CID 84619631

IUPAC2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile
SMILESCc1cc(C)c2c(c1)nc(CC#N)n2C
InChIInChI=1S/C12H13N3/c1-8-6-9(2)12-10(7-8)14-11(4-5-13)15(12)3/h6-7H,4H2,1-3H3
InChIKeyLJCDJZJKISROSW-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.26
Rot. Bonds1

About 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile

2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile (PubChem CID 84619631) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile
PubChem CID84619631
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile
SMILESCc1cc(C)c2c(c1)nc(CC#N)n2C
InChIInChI=1S/C12H13N3/c1-8-6-9(2)12-10(7-8)14-11(4-5-13)15(12)3/h6-7H,4H2,1-3H3
InChIKeyLJCDJZJKISROSW-UHFFFAOYSA-N
XLogP2.26
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-1,5-dimethylbenzimidazol-2-yl)acetonitrile
CID 84639418
2-(2,4,6-trimethylphenyl)acetonitrile
CID 520698
2-(5-fluoro-1-methylbenzimidazol-2-yl)acetonitrile
CID 82332311
4-(1,5,7-trimethylbenzimidazol-2-yl)aniline
CID 84634338
2-(cyanomethyl)-1-methylimidazo[4,5-c]quinoline-8-carbonitrile
CID 166795351
2-[5-methyl-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 82333203
3-(5-bromo-1,7-dimethylbenzimidazol-2-yl)propan-1-amine
CID 84642992
2-(5,7-dimethyl-2-propan-2-ylquinolin-4-yl)acetonitrile
CID 82448654
3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile
CID 84741263
3-(7-bromo-1,5-dimethylbenzimidazol-2-yl)propanoic acid
CID 84644355
2-(3,7-dimethylquinolin-2-yl)acetonitrile
CID 84619423
3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile
CID 166647798

Frequently Asked Questions

What is the IUPAC name of 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile (CID 84619631) is 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile is Cc1cc(C)c2c(c1)nc(CC#N)n2C.
What is the InChIKey of 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile?
The InChIKey is LJCDJZJKISROSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-8-6-9(2)12-10(7-8)14-11(4-5-13)15(12)3/h6-7H,4H2,1-3H3.
What are the key properties of 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile?
2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5,7-trimethylbenzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 84619631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).