3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile

C16H11N5 — CID 63641017

IUPAC3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile
SMILESN#CCc1nc2ccccc2n1-c1ccc(C#N)cc1N
InChIInChI=1S/C16H11N5/c17-8-7-16-20-13-3-1-2-4-15(13)21(16)14-6-5-11(10-18)9-12(14)19/h1-6,9H,7,19H2
InChIKeyUSHHAWJREGKSFH-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.55
Rot. Bonds2

About 3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile

3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile (PubChem CID 63641017) has the molecular formula C16H11N5 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile
PubChem CID63641017
Molecular FormulaC16H11N5
Molecular Weight273.30 g/mol
Exact Mass273.10
IUPAC Name3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile
SMILESN#CCc1nc2ccccc2n1-c1ccc(C#N)cc1N
InChIInChI=1S/C16H11N5/c17-8-7-16-20-13-3-1-2-4-15(13)21(16)14-6-5-11(10-18)9-12(14)19/h1-6,9H,7,19H2
InChIKeyUSHHAWJREGKSFH-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

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-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile?
The IUPAC name of 3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile (CID 63641017) is 3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile?
The canonical SMILES for 3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile is N#CCc1nc2ccccc2n1-c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile?
The InChIKey is USHHAWJREGKSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5/c17-8-7-16-20-13-3-1-2-4-15(13)21(16)14-6-5-11(10-18)9-12(14)19/h1-6,9H,7,19H2.
What are the key properties of 3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile?
3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile 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 3-amino-4-[2-(cyanomethyl)benzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 63641017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).