2-butyl-3-methylbenzimidazole-5-carbonitrile

C13H15N3 — CID 104712322

IUPAC2-butyl-3-methylbenzimidazole-5-carbonitrile
SMILESCCCCc1nc2ccc(C#N)cc2n1C
InChIInChI=1S/C13H15N3/c1-3-4-5-13-15-11-7-6-10(9-14)8-12(11)16(13)2/h6-8H,3-5H2,1-2H3
InChIKeyDQJCWLXWNPBCPL-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.79
Rot. Bonds3

About 2-butyl-3-methylbenzimidazole-5-carbonitrile

2-butyl-3-methylbenzimidazole-5-carbonitrile (PubChem CID 104712322) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-butyl-3-methylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-butyl-3-methylbenzimidazole-5-carbonitrile
PubChem CID104712322
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name2-butyl-3-methylbenzimidazole-5-carbonitrile
SMILESCCCCc1nc2ccc(C#N)cc2n1C
InChIInChI=1S/C13H15N3/c1-3-4-5-13-15-11-7-6-10(9-14)8-12(11)16(13)2/h6-8H,3-5H2,1-2H3
InChIKeyDQJCWLXWNPBCPL-UHFFFAOYSA-N
XLogP2.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-butyl-3-methylbenzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxypropyl)-3-methylbenzimidazole-5-carbonitrile
CID 113444267
3-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carbonitrile
CID 104712740
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675
3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile
CID 104712639
2-[2-(cyclopropylamino)ethyl]-3-methylbenzimidazole-5-carbonitrile
CID 84629734
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508
2-butyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040583
3-methyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712445
3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712752
1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
CID 65035097
3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile
CID 103213093

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-butyl-3-methylbenzimidazole-5-carbonitrile (CID 104712322) is 2-butyl-3-methylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-butyl-3-methylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-butyl-3-methylbenzimidazole-5-carbonitrile is CCCCc1nc2ccc(C#N)cc2n1C.
What is the InChIKey of 2-butyl-3-methylbenzimidazole-5-carbonitrile?
The InChIKey is DQJCWLXWNPBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-3-4-5-13-15-11-7-6-10(9-14)8-12(11)16(13)2/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-butyl-3-methylbenzimidazole-5-carbonitrile?
2-butyl-3-methylbenzimidazole-5-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 104712322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).