4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile

C12H11N3O — CID 10198247

IUPAC4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CO)cc1
InChIInChI=1S/C12H11N3O/c13-5-10-1-3-11(4-2-10)7-15-9-14-6-12(15)8-16/h1-4,6,9,16H,7-8H2
InChIKeyACFSBQWDVYWNRT-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.30
Rot. Bonds3

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

4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 10198247) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID10198247
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CO)cc1
InChIInChI=1S/C12H11N3O/c13-5-10-1-3-11(4-2-10)7-15-9-14-6-12(15)8-16/h1-4,6,9,16H,7-8H2
InChIKeyACFSBQWDVYWNRT-UHFFFAOYSA-N
XLogP1.30
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile (CID 10198247) is 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CO)cc1.
What is the InChIKey of 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is ACFSBQWDVYWNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-5-10-1-3-11(4-2-10)7-15-9-14-6-12(15)8-16/h1-4,6,9,16H,7-8H2.
What are the key properties of 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile?
4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10198247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).