N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C12H10ClFN4O3 — CID 707134

IUPACN-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN4O3/c1-7-15-5-12(18(20)21)17(7)6-11(19)16-8-2-3-10(14)9(13)4-8/h2-5H,6H2,1H3,(H,16,19)
InChIKeyPZMIBWJFCDVDAY-UHFFFAOYSA-N
MW312.69 g/mol
LogP2.53
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 707134) has the molecular formula C12H10ClFN4O3 and a molecular weight of 312.69 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID707134
Molecular FormulaC12H10ClFN4O3
Molecular Weight312.69 g/mol
Exact Mass312.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN4O3/c1-7-15-5-12(18(20)21)17(7)6-11(19)16-8-2-3-10(14)9(13)4-8/h2-5H,6H2,1H3,(H,16,19)
InChIKeyPZMIBWJFCDVDAY-UHFFFAOYSA-N
XLogP2.53
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.69
LogP ≤ 52.53
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-(3,4-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
1-(3-Chloro-4-fluorophenyl)-4-nitroimidazole
CID 52953343
2-(2,4-Dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 3103716
N-ethyl-2-(2-methyl-5-nitro-1H-imidazol-1-yl)-N-phenylacetamide
CID 707262
(3,4-Dichloro-phenyl)-carbamic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester
CID 1109978

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 707134) is N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is PZMIBWJFCDVDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O3/c1-7-15-5-12(18(20)21)17(7)6-11(19)16-8-2-3-10(14)9(13)4-8/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 312.69 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 707134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).