N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

C13H11N5O3 — CID 42644678

IUPACN-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H11N5O3/c1-9-15-12(18(20)21)7-17(9)8-13(19)16-11-4-2-10(6-14)3-5-11/h2-5,7H,8H2,1H3,(H,16,19)
InChIKeyXLIRYOIPMVJXGL-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.61
Rot. Bonds4

About N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (PubChem CID 42644678) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
PubChem CID42644678
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H11N5O3/c1-9-15-12(18(20)21)7-17(9)8-13(19)16-11-4-2-10(6-14)3-5-11/h2-5,7H,8H2,1H3,(H,16,19)
InChIKeyXLIRYOIPMVJXGL-UHFFFAOYSA-N
XLogP1.61
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592021
1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592001
1-anilino-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592020
N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 119641118
N-(3-ethyl-2-hydroxypentyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 111115855
N-(4-cyanophenyl)-2-(3-formylindol-1-yl)acetamide
CID 4171162
2-(2-methyl-4-nitroimidazol-1-yl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511457
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (CID 42644678) is N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The InChIKey is XLIRYOIPMVJXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-9-15-12(18(20)21)7-17(9)8-13(19)16-11-4-2-10(6-14)3-5-11/h2-5,7H,8H2,1H3,(H,16,19).
What are the key properties of N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide has a molecular weight of 285.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 42644678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).