2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile

C17H12N4 — CID 107107391

IUPAC2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1-n1c(CC#N)nc2ccccc21
InChIInChI=1S/C17H12N4/c1-12-5-4-6-13(11-19)17(12)21-15-8-3-2-7-14(15)20-16(21)9-10-18/h2-8H,9H2,1H3
InChIKeyOIOLRUBVHIUMRZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.27
Rot. Bonds2

About 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile

2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile (PubChem CID 107107391) has the molecular formula C17H12N4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile
PubChem CID107107391
Molecular FormulaC17H12N4
Molecular Weight272.31 g/mol
Exact Mass272.11
IUPAC Name2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1-n1c(CC#N)nc2ccccc21
InChIInChI=1S/C17H12N4/c1-12-5-4-6-13(11-19)17(12)21-15-8-3-2-7-14(15)20-16(21)9-10-18/h2-8H,9H2,1H3
InChIKeyOIOLRUBVHIUMRZ-UHFFFAOYSA-N
XLogP3.27
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(aminomethyl)-3-methylphenyl]benzimidazol-2-yl]acetonitrile
CID 63640861
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)benzimidazol-2-yl]acetonitrile
CID 65208570
2-[1-(3-methylpyrazin-2-yl)benzimidazol-2-yl]acetonitrile
CID 83062998
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzene-1,3-dicarbonitrile
CID 122592030
2-[1-[5-(aminomethyl)-3-methyl-2-pyridinyl]benzimidazol-2-yl]acetonitrile
CID 80639228
2-[1-(4-aminophenyl)benzimidazol-2-yl]acetonitrile
CID 63641531
2-(chloromethyl)-1-(2-chloro-6-methylphenyl)benzimidazole
CID 66253533
2-[1-(2-amino-3-fluorophenyl)benzimidazol-2-yl]acetonitrile
CID 63638967
3-amino-6-[2-(cyanomethyl)benzimidazol-1-yl]pyridine-2-carbonitrile
CID 103469387
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
2-[1-(6-propylpyrimidin-4-yl)benzimidazol-2-yl]acetonitrile
CID 63637394
3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile
CID 63641017

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile (CID 107107391) is 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile is Cc1cccc(C#N)c1-n1c(CC#N)nc2ccccc21.
What is the InChIKey of 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile?
The InChIKey is OIOLRUBVHIUMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4/c1-12-5-4-6-13(11-19)17(12)21-15-8-3-2-7-14(15)20-16(21)9-10-18/h2-8H,9H2,1H3.
What are the key properties of 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile?
2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile has a molecular weight of 272.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 107107391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).