4-(1H-imidazol-5-ylmethyl)benzonitrile

C11H9N3 — CID 22016819

IUPAC4-(1H-imidazol-5-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cc2cnc[nH]2)cc1
InChIInChI=1S/C11H9N3/c12-6-10-3-1-9(2-4-10)5-11-7-13-8-14-11/h1-4,7-8H,5H2,(H,13,14)
InChIKeyHLITWGOISFFJMV-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.87
Rot. Bonds2

About 4-(1H-imidazol-5-ylmethyl)benzonitrile

4-(1H-imidazol-5-ylmethyl)benzonitrile (PubChem CID 22016819) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethyl)benzonitrile
PubChem CID22016819
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name4-(1H-imidazol-5-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cc2cnc[nH]2)cc1
InChIInChI=1S/C11H9N3/c12-6-10-3-1-9(2-4-10)5-11-7-13-8-14-11/h1-4,7-8H,5H2,(H,13,14)
InChIKeyHLITWGOISFFJMV-UHFFFAOYSA-N
XLogP1.87
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-ylmethyl)benzonitrile?
The IUPAC name of 4-(1H-imidazol-5-ylmethyl)benzonitrile (CID 22016819) is 4-(1H-imidazol-5-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethyl)benzonitrile?
The canonical SMILES for 4-(1H-imidazol-5-ylmethyl)benzonitrile is N#Cc1ccc(Cc2cnc[nH]2)cc1.
What is the InChIKey of 4-(1H-imidazol-5-ylmethyl)benzonitrile?
The InChIKey is HLITWGOISFFJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c12-6-10-3-1-9(2-4-10)5-11-7-13-8-14-11/h1-4,7-8H,5H2,(H,13,14).
What are the key properties of 4-(1H-imidazol-5-ylmethyl)benzonitrile?
4-(1H-imidazol-5-ylmethyl)benzonitrile has a molecular weight of 183.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethyl)benzonitrile is sourced from PubChem (CID 22016819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).