4-[(5-methylimidazol-1-yl)methyl]benzonitrile

C12H11N3 — CID 14231155

IUPAC4-[(5-methylimidazol-1-yl)methyl]benzonitrile
SMILESCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C12H11N3/c1-10-7-14-9-15(10)8-12-4-2-11(6-13)3-5-12/h2-5,7,9H,8H2,1H3
InChIKeyJYTDMONWVZXEMX-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.11
Rot. Bonds2

About 4-[(5-methylimidazol-1-yl)methyl]benzonitrile

4-[(5-methylimidazol-1-yl)methyl]benzonitrile (PubChem CID 14231155) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[(5-methylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-methylimidazol-1-yl)methyl]benzonitrile
PubChem CID14231155
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name4-[(5-methylimidazol-1-yl)methyl]benzonitrile
SMILESCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C12H11N3/c1-10-7-14-9-15(10)8-12-4-2-11(6-13)3-5-12/h2-5,7,9H,8H2,1H3
InChIKeyJYTDMONWVZXEMX-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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Related Compounds

Fadrozole
CID 59693
1-Benzylimidazole
CID 77918
Osilodrostat
CID 44139752
Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-, hydrochloride (1:1)
CID 59694
1H-Imidazole, 2-methyl-1-(phenylmethyl)-
CID 83699
4-(Imidazol-1-ylmethyl)benzonitrile
CID 1236449
1-Benzyl-3-methylimidazolium Chloride
CID 10560335
Efetozole
CID 208911
1-benzyl-5-phenyl-1H-imidazole
CID 10444038
Osilodrostat Phosphate
CID 71009737
4-[(5r)-5,6,7,8-Tetrahydroimidazo[1,5-A]pyridin-5-Yl]benzonitrile
CID 9815923
4-(1-Imidazol-1-yl-vinyl)-benzonitrile
CID 11819989

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-methylimidazol-1-yl)methyl]benzonitrile (CID 14231155) is 4-[(5-methylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-methylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-methylimidazol-1-yl)methyl]benzonitrile is Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(5-methylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is JYTDMONWVZXEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-10-7-14-9-15(10)8-12-4-2-11(6-13)3-5-12/h2-5,7,9H,8H2,1H3.
What are the key properties of 4-[(5-methylimidazol-1-yl)methyl]benzonitrile?
4-[(5-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 4-[(5-methylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 14231155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).