2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone

C9H7Br2NO4 — CID 171007933

IUPAC2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
SMILESCOc1cc([N+](=O)[O-])c(Br)cc1C(=O)CBr
InChIInChI=1S/C9H7Br2NO4/c1-16-9-3-7(12(14)15)6(11)2-5(9)8(13)4-10/h2-3H,4H2,1H3
InChIKeyBRPHLOMIKRIWQJ-UHFFFAOYSA-N
MW352.97 g/mol
LogP2.94
Rot. Bonds4

About 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone

2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone (PubChem CID 171007933) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
PubChem CID171007933
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Name2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
SMILESCOc1cc([N+](=O)[O-])c(Br)cc1C(=O)CBr
InChIInChI=1S/C9H7Br2NO4/c1-16-9-3-7(12(14)15)6(11)2-5(9)8(13)4-10/h2-3H,4H2,1H3
InChIKeyBRPHLOMIKRIWQJ-UHFFFAOYSA-N
XLogP2.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.97
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone
CID 171012232
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
2-bromo-1-(3-bromo-2-methoxy-5-nitrophenyl)ethanone
CID 171008067
2-bromo-1-(2-iodo-3-methoxy-5-nitrophenyl)ethanone
CID 171011664
2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171008066
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene
CID 160559633
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone?
The IUPAC name of 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone (CID 171007933) is 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone is COc1cc([N+](=O)[O-])c(Br)cc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone?
The InChIKey is BRPHLOMIKRIWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c1-16-9-3-7(12(14)15)6(11)2-5(9)8(13)4-10/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone?
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone has a molecular weight of 352.97 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone is sourced from PubChem (CID 171007933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).