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

C12H11ClN4O3 — CID 780129

IUPACN-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O3/c1-8-14-11(17(19)20)6-16(8)7-12(18)15-10-4-2-9(13)3-5-10/h2-6H,7H2,1H3,(H,15,18)
InChIKeyCOBXECPAIMJGLI-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.39
Rot. Bonds4

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

N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (PubChem CID 780129) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
PubChem CID780129
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC NameN-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O3/c1-8-14-11(17(19)20)6-16(8)7-12(18)15-10-4-2-9(13)3-5-10/h2-6H,7H2,1H3,(H,15,18)
InChIKeyCOBXECPAIMJGLI-UHFFFAOYSA-N
XLogP2.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2,4-Difluorophenyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 539703
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 707134
N-(3,4-Difluoro-phenyl)-2-(2-methyl-5-nitro-imidazol-1-yl)-acetamide
CID 707079
N-(4-ethylphenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetamide
CID 780277
N-(2-Fluoro-phenyl)-2-(2-methyl-5-nitro-imidazol-1-yl)-acetamide
CID 1080259
N-(4-ethylphenyl)-2-{4-nitro-1H-imidazol-1-yl}acetamide
CID 1099820
N-(2-chloropyridin-3-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 1099824
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetamide
CID 2843709
2-(2-methyl-4-nitro-1H-imidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 2843926
N-(4-chlorophenyl)-N'-[3-(1H-imidazol-1-yl)propyl]urea
CID 2804810
2-(2,4-Dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 3103716
2-(2,4-Dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 3103717

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (CID 780129) is N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The InChIKey is COBXECPAIMJGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-8-14-11(17(19)20)6-16(8)7-12(18)15-10-4-2-9(13)3-5-10/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide has a molecular weight of 294.70 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 780129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).