4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile

C17H13N3 — CID 59464397

IUPAC4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2Cc2cnc[nH]2)cc1
InChIInChI=1S/C17H13N3/c18-10-13-5-7-14(8-6-13)17-4-2-1-3-15(17)9-16-11-19-12-20-16/h1-8,11-12H,9H2,(H,19,20)
InChIKeyALOWZLWBMIQUDD-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.54
Rot. Bonds3

About 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile

4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile (PubChem CID 59464397) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile
PubChem CID59464397
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2Cc2cnc[nH]2)cc1
InChIInChI=1S/C17H13N3/c18-10-13-5-7-14(8-6-13)17-4-2-1-3-15(17)9-16-11-19-12-20-16/h1-8,11-12H,9H2,(H,19,20)
InChIKeyALOWZLWBMIQUDD-UHFFFAOYSA-N
XLogP3.54
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile?
The IUPAC name of 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile (CID 59464397) is 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile is N#Cc1ccc(-c2ccccc2Cc2cnc[nH]2)cc1.
What is the InChIKey of 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile?
The InChIKey is ALOWZLWBMIQUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c18-10-13-5-7-14(8-6-13)17-4-2-1-3-15(17)9-16-11-19-12-20-16/h1-8,11-12H,9H2,(H,19,20).
What are the key properties of 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile?
4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazol-5-ylmethyl)phenyl]benzonitrile is sourced from PubChem (CID 59464397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).