5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile

C12H11N3O — CID 175229447

IUPAC5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile
SMILESCc1ccc(-n2cnc(CO)c2)cc1C#N
InChIInChI=1S/C12H11N3O/c1-9-2-3-12(4-10(9)5-13)15-6-11(7-16)14-8-15/h2-4,6,8,16H,7H2,1H3
InChIKeyYVNJCTLBPYORBG-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.54
Rot. Bonds2

About 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile

5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile (PubChem CID 175229447) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile
PubChem CID175229447
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile
SMILESCc1ccc(-n2cnc(CO)c2)cc1C#N
InChIInChI=1S/C12H11N3O/c1-9-2-3-12(4-10(9)5-13)15-6-11(7-16)14-8-15/h2-4,6,8,16H,7H2,1H3
InChIKeyYVNJCTLBPYORBG-UHFFFAOYSA-N
XLogP1.54
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile (CID 175229447) is 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile is Cc1ccc(-n2cnc(CO)c2)cc1C#N.
What is the InChIKey of 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile?
The InChIKey is YVNJCTLBPYORBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9-2-3-12(4-10(9)5-13)15-6-11(7-16)14-8-15/h2-4,6,8,16H,7H2,1H3.
What are the key properties of 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile?
5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(hydroxymethyl)imidazol-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 175229447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).