N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide

C9H12N4O — CID 103510922

IUPACN-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide
SMILESCCN(CC#N)C(=O)c1cncn1C
InChIInChI=1S/C9H12N4O/c1-3-13(5-4-10)9(14)8-6-11-7-12(8)2/h6-7H,3,5H2,1-2H3
InChIKeyUGSDYVFPZFPGGL-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.41
Rot. Bonds3

About N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide

N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide (PubChem CID 103510922) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide
PubChem CID103510922
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC NameN-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide
SMILESCCN(CC#N)C(=O)c1cncn1C
InChIInChI=1S/C9H12N4O/c1-3-13(5-4-10)9(14)8-6-11-7-12(8)2/h6-7H,3,5H2,1-2H3
InChIKeyUGSDYVFPZFPGGL-UHFFFAOYSA-N
XLogP0.41
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide (CID 103510922) is N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide is CCN(CC#N)C(=O)c1cncn1C.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide?
The InChIKey is UGSDYVFPZFPGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-3-13(5-4-10)9(14)8-6-11-7-12(8)2/h6-7H,3,5H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide?
N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide has a molecular weight of 192.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103510922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).