3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile

C13H15N3O2 — CID 82145410

IUPAC3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile
SMILESCOc1cc2nc(C)n(CCC#N)c2cc1OC
InChIInChI=1S/C13H15N3O2/c1-9-15-10-7-12(17-2)13(18-3)8-11(10)16(9)6-4-5-14/h7-8H,4,6H2,1-3H3
InChIKeyBWWQEOKSIHUXAZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.28
Rot. Bonds4

About 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile

3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile (PubChem CID 82145410) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile
PubChem CID82145410
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile
SMILESCOc1cc2nc(C)n(CCC#N)c2cc1OC
InChIInChI=1S/C13H15N3O2/c1-9-15-10-7-12(17-2)13(18-3)8-11(10)16(9)6-4-5-14/h7-8H,4,6H2,1-3H3
InChIKeyBWWQEOKSIHUXAZ-UHFFFAOYSA-N
XLogP2.28
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile 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

3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 94748439
5,6-dimethoxy-1,2-dimethylbenzimidazole
CID 67341482
5,6-dimethoxy-2-methyl-1-(2-piperidin-2-ylethyl)benzimidazole
CID 82149965
3-(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
CID 82145106
2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 82024969
3-(5,6-dimethoxyindol-1-yl)propanenitrile
CID 21216857
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 94748447
2-(5,6-dimethoxy-2-pyridin-3-ylbenzimidazol-1-yl)acetonitrile
CID 39158040
2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 94748514
2,5,6-trimethyl-1-propylbenzimidazole
CID 23609987
3-(1-ethyl-2-methylbenzimidazol-5-yl)propanenitrile
CID 82492713

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile (CID 82145410) is 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile is COc1cc2nc(C)n(CCC#N)c2cc1OC.
What is the InChIKey of 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile?
The InChIKey is BWWQEOKSIHUXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-15-10-7-12(17-2)13(18-3)8-11(10)16(9)6-4-5-14/h7-8H,4,6H2,1-3H3.
What are the key properties of 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile?
3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile has a molecular weight of 245.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile is sourced from PubChem (CID 82145410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).