1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile

C16H21N3 — CID 65040568

IUPAC1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile
SMILESCC(C)Cc1nc2cc(C#N)ccc2n1CC(C)C
InChIInChI=1S/C16H21N3/c1-11(2)7-16-18-14-8-13(9-17)5-6-15(14)19(16)10-12(3)4/h5-6,8,11-12H,7,10H2,1-4H3
InChIKeyYJSSFOBIMPHFSA-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.76
Rot. Bonds4

About 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile

1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile (PubChem CID 65040568) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile
PubChem CID65040568
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile
SMILESCC(C)Cc1nc2cc(C#N)ccc2n1CC(C)C
InChIInChI=1S/C16H21N3/c1-11(2)7-16-18-14-8-13(9-17)5-6-15(14)19(16)10-12(3)4/h5-6,8,11-12H,7,10H2,1-4H3
InChIKeyYJSSFOBIMPHFSA-UHFFFAOYSA-N
XLogP3.76
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,2-bis(2-methylpropyl)benzimidazole-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

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile (CID 65040568) is 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile is CC(C)Cc1nc2cc(C#N)ccc2n1CC(C)C.
What is the InChIKey of 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile?
The InChIKey is YJSSFOBIMPHFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-11(2)7-16-18-14-8-13(9-17)5-6-15(14)19(16)10-12(3)4/h5-6,8,11-12H,7,10H2,1-4H3.
What are the key properties of 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile?
1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile has a molecular weight of 255.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).