3-(6-amino-1H-benzimidazol-2-yl)benzonitrile

C14H10N4 — CID 24707129

IUPAC3-(6-amino-1H-benzimidazol-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C14H10N4/c15-8-9-2-1-3-10(6-9)14-17-12-5-4-11(16)7-13(12)18-14/h1-7H,16H2,(H,17,18)
InChIKeyUPYYXNVFWWVWHS-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.68
Rot. Bonds1

About 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile

3-(6-amino-1H-benzimidazol-2-yl)benzonitrile (PubChem CID 24707129) has the molecular formula C14H10N4 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-amino-1H-benzimidazol-2-yl)benzonitrile
PubChem CID24707129
Molecular FormulaC14H10N4
Molecular Weight234.26 g/mol
Exact Mass234.09
IUPAC Name3-(6-amino-1H-benzimidazol-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C14H10N4/c15-8-9-2-1-3-10(6-9)14-17-12-5-4-11(16)7-13(12)18-14/h1-7H,16H2,(H,17,18)
InChIKeyUPYYXNVFWWVWHS-UHFFFAOYSA-N
XLogP2.68
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile?
The IUPAC name of 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile (CID 24707129) is 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile.
What is the SMILES notation for 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile?
The canonical SMILES for 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile is N#Cc1cccc(-c2nc3ccc(N)cc3[nH]2)c1.
What is the InChIKey of 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile?
The InChIKey is UPYYXNVFWWVWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4/c15-8-9-2-1-3-10(6-9)14-17-12-5-4-11(16)7-13(12)18-14/h1-7H,16H2,(H,17,18).
What are the key properties of 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile?
3-(6-amino-1H-benzimidazol-2-yl)benzonitrile has a molecular weight of 234.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1H-benzimidazol-2-yl)benzonitrile is sourced from PubChem (CID 24707129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).