2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile

C15H12N4 — CID 102624764

IUPAC2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile
SMILESN#CCc1cc(-n2cnc3ccccc32)ccc1N
InChIInChI=1S/C15H12N4/c16-8-7-11-9-12(5-6-13(11)17)19-10-18-14-3-1-2-4-15(14)19/h1-6,9-10H,7,17H2
InChIKeyKYIXQRPFEUHZNV-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.67
Rot. Bonds2

About 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile

2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile (PubChem CID 102624764) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile
PubChem CID102624764
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile
SMILESN#CCc1cc(-n2cnc3ccccc32)ccc1N
InChIInChI=1S/C15H12N4/c16-8-7-11-9-12(5-6-13(11)17)19-10-18-14-3-1-2-4-15(14)19/h1-6,9-10H,7,17H2
InChIKeyKYIXQRPFEUHZNV-UHFFFAOYSA-N
XLogP2.67
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile (CID 102624764) is 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile is N#CCc1cc(-n2cnc3ccccc32)ccc1N.
What is the InChIKey of 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile?
The InChIKey is KYIXQRPFEUHZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c16-8-7-11-9-12(5-6-13(11)17)19-10-18-14-3-1-2-4-15(14)19/h1-6,9-10H,7,17H2.
What are the key properties of 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile?
2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(benzimidazol-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 102624764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).