3-[(2-methylimidazol-1-yl)methyl]benzonitrile

C12H11N3 — CID 24692843

IUPAC3-[(2-methylimidazol-1-yl)methyl]benzonitrile
SMILESCc1nccn1Cc1cccc(C#N)c1
InChIInChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3
InChIKeyHMXUYPBDUYSWMA-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.11
Rot. Bonds2

About 3-[(2-methylimidazol-1-yl)methyl]benzonitrile

3-[(2-methylimidazol-1-yl)methyl]benzonitrile (PubChem CID 24692843) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-[(2-methylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-methylimidazol-1-yl)methyl]benzonitrile
PubChem CID24692843
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name3-[(2-methylimidazol-1-yl)methyl]benzonitrile
SMILESCc1nccn1Cc1cccc(C#N)c1
InChIInChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3
InChIKeyHMXUYPBDUYSWMA-UHFFFAOYSA-N
XLogP2.11
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-methylimidazol-1-yl)methyl]benzonitrile (CID 24692843) is 3-[(2-methylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-methylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-methylimidazol-1-yl)methyl]benzonitrile is Cc1nccn1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-methylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is HMXUYPBDUYSWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3.
What are the key properties of 3-[(2-methylimidazol-1-yl)methyl]benzonitrile?
3-[(2-methylimidazol-1-yl)methyl]benzonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24692843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).