1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile

C12H12N4O — CID 107017493

IUPAC1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile
SMILESCCn1cncc1Cn1cccc(C#N)c1=O
InChIInChI=1S/C12H12N4O/c1-2-15-9-14-7-11(15)8-16-5-3-4-10(6-13)12(16)17/h3-5,7,9H,2,8H2,1H3
InChIKeyBTMZCJJVJXOJMC-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.98
Rot. Bonds3

About 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile

1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 107017493) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile
PubChem CID107017493
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile
SMILESCCn1cncc1Cn1cccc(C#N)c1=O
InChIInChI=1S/C12H12N4O/c1-2-15-9-14-7-11(15)8-16-5-3-4-10(6-13)12(16)17/h3-5,7,9H,2,8H2,1H3
InChIKeyBTMZCJJVJXOJMC-UHFFFAOYSA-N
XLogP0.98
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile 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 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile (CID 107017493) is 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile is CCn1cncc1Cn1cccc(C#N)c1=O.
What is the InChIKey of 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is BTMZCJJVJXOJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-15-9-14-7-11(15)8-16-5-3-4-10(6-13)12(16)17/h3-5,7,9H,2,8H2,1H3.
What are the key properties of 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile?
1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylimidazol-4-yl)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 107017493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).