2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile

C16H11N5 — CID 104714998

IUPAC2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile
SMILESN#CCc1ccc(-n2c(N)nc3ccc(C#N)cc32)cc1
InChIInChI=1S/C16H11N5/c17-8-7-11-1-4-13(5-2-11)21-15-9-12(10-18)3-6-14(15)20-16(21)19/h1-6,9H,7H2,(H2,19,20)
InChIKeyVEXXKJWSQSBKJB-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.55
Rot. Bonds2

About 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile

2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile (PubChem CID 104714998) has the molecular formula C16H11N5 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile
PubChem CID104714998
Molecular FormulaC16H11N5
Molecular Weight273.30 g/mol
Exact Mass273.10
IUPAC Name2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile
SMILESN#CCc1ccc(-n2c(N)nc3ccc(C#N)cc32)cc1
InChIInChI=1S/C16H11N5/c17-8-7-11-1-4-13(5-2-11)21-15-9-12(10-18)3-6-14(15)20-16(21)19/h1-6,9H,7H2,(H2,19,20)
InChIKeyVEXXKJWSQSBKJB-UHFFFAOYSA-N
XLogP2.55
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(4-ethoxyphenyl)benzimidazole-5-carbonitrile
CID 104714758
2-[4-(2-aminoimidazo[4,5-c]pyridin-1-yl)phenyl]acetonitrile
CID 79296252
2-amino-3-(3-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714790
2-amino-3-(3-iodophenyl)benzimidazole-5-carbonitrile
CID 104714764
2-amino-3-(3-chloro-4-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714818
2-amino-3-(2,4,6-trifluorophenyl)benzimidazole-5-carbonitrile
CID 104715108
2-amino-3-(2-chloro-4-cyanophenyl)benzimidazole-5-carbonitrile
CID 107809125
2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]benzimidazole-5-carbonitrile
CID 171494383
2-amino-3-(5-fluoro-2-pyridinyl)benzimidazole-5-carbonitrile
CID 118938390
2-[4-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]phenyl]acetonitrile
CID 115471435
2-amino-3-[(3,4-difluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104714940
2-amino-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714757

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile (CID 104714998) is 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile is N#CCc1ccc(-n2c(N)nc3ccc(C#N)cc32)cc1.
What is the InChIKey of 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile?
The InChIKey is VEXXKJWSQSBKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5/c17-8-7-11-1-4-13(5-2-11)21-15-9-12(10-18)3-6-14(15)20-16(21)19/h1-6,9H,7H2,(H2,19,20).
What are the key properties of 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile?
2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile has a molecular weight of 273.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(cyanomethyl)phenyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).