[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate

C14H13N3O2 — CID 10783062

IUPAC[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O2/c1-11(18)19-9-14-7-16-10-17(14)8-13-4-2-12(6-15)3-5-13/h2-5,7,10H,8-9H2,1H3
InChIKeyRAYJMRTUMDNOOK-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.87
Rot. Bonds4

About [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate

[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate (PubChem CID 10783062) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate
PubChem CID10783062
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O2/c1-11(18)19-9-14-7-16-10-17(14)8-13-4-2-12(6-15)3-5-13/h2-5,7,10H,8-9H2,1H3
InChIKeyRAYJMRTUMDNOOK-UHFFFAOYSA-N
XLogP1.87
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate 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 [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate?
The IUPAC name of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate (CID 10783062) is [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate.
What is the SMILES notation for [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate?
The canonical SMILES for [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate is CC(=O)OCc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate?
The InChIKey is RAYJMRTUMDNOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-11(18)19-9-14-7-16-10-17(14)8-13-4-2-12(6-15)3-5-13/h2-5,7,10H,8-9H2,1H3.
What are the key properties of [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate?
[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate has a molecular weight of 255.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl acetate is sourced from PubChem (CID 10783062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).