4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile

C13H11N3O — CID 43797892

IUPAC4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile
SMILESCc1nccn1CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O/c1-10-15-6-7-16(10)9-13(17)12-4-2-11(8-14)3-5-12/h2-7H,9H2,1H3
InChIKeyLAWPTCDIIMBNBE-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.95
Rot. Bonds3

About 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile

4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile (PubChem CID 43797892) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile
PubChem CID43797892
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile
SMILESCc1nccn1CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O/c1-10-15-6-7-16(10)9-13(17)12-4-2-11(8-14)3-5-12/h2-7H,9H2,1H3
InChIKeyLAWPTCDIIMBNBE-UHFFFAOYSA-N
XLogP1.95
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-methylimidazol-1-yl)ethanone
CID 43797940
4-[2-(3-ethyl-2-oxoimidazol-1-yl)acetyl]benzonitrile
CID 80581056
4-[2-(4-methyl-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 62025794
1-(3-fluorophenyl)-2-(2-methylimidazol-1-yl)ethanone
CID 43797893
4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile
CID 79506485
4-[2-(5-methylindol-1-yl)acetyl]benzonitrile
CID 63554605
2-(2-methylimidazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 43797913
4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile
CID 54961145
2-(2-methylimidazol-1-yl)acetic acid;zinc
CID 175370537
4-[2-(6-aminopurin-9-yl)acetyl]benzonitrile
CID 62023309
4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 66309089
3-methyl-1-(2-methylimidazol-1-yl)butan-2-one
CID 79395102

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile (CID 43797892) is 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile is Cc1nccn1CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile?
The InChIKey is LAWPTCDIIMBNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-10-15-6-7-16(10)9-13(17)12-4-2-11(8-14)3-5-12/h2-7H,9H2,1H3.
What are the key properties of 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile?
4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylimidazol-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 43797892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).