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

C13H12BrN3O3 — CID 71617866

IUPAC2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2Br)c(C)c1
InChIInChI=1S/C13H12BrN3O3/c1-8-3-4-10(9(2)5-8)11(18)6-16-7-12(17(19)20)15-13(16)14/h3-5,7H,6H2,1-2H3
InChIKeyIJTCDQZKSTUQSQ-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.05
Rot. Bonds4

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

2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone (PubChem CID 71617866) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
PubChem CID71617866
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2Br)c(C)c1
InChIInChI=1S/C13H12BrN3O3/c1-8-3-4-10(9(2)5-8)11(18)6-16-7-12(17(19)20)15-13(16)14/h3-5,7H,6H2,1-2H3
InChIKeyIJTCDQZKSTUQSQ-UHFFFAOYSA-N
XLogP3.05
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.05
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

2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 71618794
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 47300929
2-(5-bromoindol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 63567580
6-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 7488393
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 63769538
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310833
1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone
CID 142707361
1-(4-methylanilino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-one
CID 71592021
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-7-fluoroquinazolin-4-one
CID 40743761
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone (CID 71617866) is 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)Cn2cc([N+](=O)[O-])nc2Br)c(C)c1.
What is the InChIKey of 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is IJTCDQZKSTUQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-3-4-10(9(2)5-8)11(18)6-16-7-12(17(19)20)15-13(16)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 338.16 g/mol, XLogP of 3.05, 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-dimethylphenyl)ethanone is sourced from PubChem (CID 71617866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).