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

C11H6BrCl2N3O3 — CID 71618794

IUPAC2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])nc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6BrCl2N3O3/c12-11-15-10(17(19)20)5-16(11)4-9(18)7-2-1-6(13)3-8(7)14/h1-3,5H,4H2
InChIKeyASPDXPDAPFNSMF-UHFFFAOYSA-N
MW379.00 g/mol
LogP3.74
Rot. Bonds4

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

2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone (PubChem CID 71618794) has the molecular formula C11H6BrCl2N3O3 and a molecular weight of 379.00 g/mol. Its IUPAC name is 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
PubChem CID71618794
Molecular FormulaC11H6BrCl2N3O3
Molecular Weight379.00 g/mol
Exact Mass376.90
IUPAC Name2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])nc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6BrCl2N3O3/c12-11-15-10(17(19)20)5-16(11)4-9(18)7-2-1-6(13)3-8(7)14/h1-3,5H,4H2
InChIKeyASPDXPDAPFNSMF-UHFFFAOYSA-N
XLogP3.74
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.00
LogP ≤ 53.74
H-Bond Donors ≤ 50
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

1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone
CID 142707361
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 71617866
6-bromo-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]quinazolin-4-one
CID 3290687
3-bromo-1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-2-one
CID 114760562
1-(4-chloroanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592001
2-bromo-1-(cyclopropylmethyl)-4-nitroimidazole
CID 167328062
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643
1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one
CID 10935864
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
1-(2,5-dichlorophenyl)-4-nitroimidazole
CID 24756833
2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole
CID 167328065

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone (CID 71618794) is 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone is O=C(Cn1cc([N+](=O)[O-])nc1Br)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is ASPDXPDAPFNSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2N3O3/c12-11-15-10(17(19)20)5-16(11)4-9(18)7-2-1-6(13)3-8(7)14/h1-3,5H,4H2.
What are the key properties of 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone?
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 379.00 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 71618794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).