N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide

C8H10N4O — CID 103510931

IUPACN-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCCC#N
InChIInChI=1S/C8H10N4O/c1-12-6-10-5-7(12)8(13)11-4-2-3-9/h5-6H,2,4H2,1H3,(H,11,13)
InChIKeyJXOJHZKTMYWRHO-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.06
Rot. Bonds3

About N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide

N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide (PubChem CID 103510931) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
PubChem CID103510931
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC NameN-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCCC#N
InChIInChI=1S/C8H10N4O/c1-12-6-10-5-7(12)8(13)11-4-2-3-9/h5-6H,2,4H2,1H3,(H,11,13)
InChIKeyJXOJHZKTMYWRHO-UHFFFAOYSA-N
XLogP0.06
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
N-(3-chloropropyl)-3-methylimidazole-4-carboxamide
CID 103511152
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365
2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
N-(2-cyanoethyl)-1-methylpyrazole-3-carboxamide
CID 103117795
N-(cyanomethyl)-N-ethyl-3-methylimidazole-4-carboxamide
CID 103510922
3-methyl-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 126796065
N-[3-(2-hydroxyethoxy)propyl]-3-methylimidazole-4-carboxamide
CID 106305682
N-[3-(cyclopropylamino)propyl]-3-methylimidazole-4-carboxamide
CID 103511511
N-[(4Z)-4-amino-4-hydroxyiminobutyl]-3-methylimidazole-4-carboxamide
CID 103511885
N-(5-chloro-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 106156832

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide (CID 103510931) is N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide?
The InChIKey is JXOJHZKTMYWRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-12-6-10-5-7(12)8(13)11-4-2-3-9/h5-6H,2,4H2,1H3,(H,11,13).
What are the key properties of N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide?
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide has a molecular weight of 178.19 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103510931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).