3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile

C17H12ClN3 — CID 118978742

IUPAC3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile
SMILESCc1nccn1-c1ccc(-c2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C17H12ClN3/c1-12-20-8-9-21(12)15-5-3-14(4-6-15)16-7-2-13(11-19)10-17(16)18/h2-10H,1H3
InChIKeyXOQAVPKHQNSOJO-UHFFFAOYSA-N
MW293.76 g/mol
LogP4.37
Rot. Bonds2

About 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile

3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile (PubChem CID 118978742) has the molecular formula C17H12ClN3 and a molecular weight of 293.76 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile
PubChem CID118978742
Molecular FormulaC17H12ClN3
Molecular Weight293.76 g/mol
Exact Mass293.07
IUPAC Name3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile
SMILESCc1nccn1-c1ccc(-c2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C17H12ClN3/c1-12-20-8-9-21(12)15-5-3-14(4-6-15)16-7-2-13(11-19)10-17(16)18/h2-10H,1H3
InChIKeyXOQAVPKHQNSOJO-UHFFFAOYSA-N
XLogP4.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile (CID 118978742) is 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile is Cc1nccn1-c1ccc(-c2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile?
The InChIKey is XOQAVPKHQNSOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3/c1-12-20-8-9-21(12)15-5-3-14(4-6-15)16-7-2-13(11-19)10-17(16)18/h2-10H,1H3.
What are the key properties of 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile?
3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile has a molecular weight of 293.76 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-methylimidazol-1-yl)phenyl]benzonitrile is sourced from PubChem (CID 118978742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).