1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone

C12H9Cl2N3O4 — CID 142707361

IUPAC1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone
SMILESCOc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3O4/c1-21-12-15-11(17(19)20)6-16(12)5-10(18)8-3-2-7(13)4-9(8)14/h2-4,6H,5H2,1H3
InChIKeyFJDVZHMQISWLDF-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.99
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone

1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone (PubChem CID 142707361) has the molecular formula C12H9Cl2N3O4 and a molecular weight of 330.13 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone
PubChem CID142707361
Molecular FormulaC12H9Cl2N3O4
Molecular Weight330.13 g/mol
Exact Mass329.00
IUPAC Name1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone
SMILESCOc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3O4/c1-21-12-15-11(17(19)20)6-16(12)5-10(18)8-3-2-7(13)4-9(8)14/h2-4,6H,5H2,1H3
InChIKeyFJDVZHMQISWLDF-UHFFFAOYSA-N
XLogP2.99
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.99
H-Bond Donors ≤ 50
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-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 71618794
1-[2-(2,4-dichlorophenyl)-2-methylsulfanylethyl]-2-methoxy-4-nitroimidazole
CID 71618707
[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate
CID 142713558
[1-[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl]triazol-4-yl]methanol
CID 71618706
ethane;1-ethyl-2-methoxy-4-nitroimidazole
CID 143043465
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 71617866
2,4-dichloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]benzamide
CID 46483761
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one
CID 10935864
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate
CID 19293822
1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592001
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone (CID 142707361) is 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone is COc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone?
The InChIKey is FJDVZHMQISWLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O4/c1-21-12-15-11(17(19)20)6-16(12)5-10(18)8-3-2-7(13)4-9(8)14/h2-4,6H,5H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone?
1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone has a molecular weight of 330.13 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone is sourced from PubChem (CID 142707361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).