2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone

C9H7Br2NO4 — CID 171007807

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

About 2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone

2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone (PubChem CID 171007807) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
PubChem CID171007807
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Name2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
SMILESCOc1cc(Br)c(C(=O)CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7Br2NO4/c1-16-5-2-6(11)9(8(13)4-10)7(3-5)12(14)15/h2-3H,4H2,1H3
InChIKeyBBEAXROXVREMHK-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-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
CID 131371990
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933
2-iodo-4-methoxy-6-nitrobenzamide
CID 171012295
2-hydroxy-4-methoxy-6-nitrobenzoic acid
CID 170739780
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623
1-(2-amino-4-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171023026
2-bromo-1-(3-bromo-2-methoxy-5-nitrophenyl)ethanone
CID 171008067
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone (CID 171007807) is 2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone is COc1cc(Br)c(C(=O)CBr)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone?
The InChIKey is BBEAXROXVREMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c1-16-5-2-6(11)9(8(13)4-10)7(3-5)12(14)15/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone?
2-bromo-1-(2-bromo-4-methoxy-6-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-(2-bromo-4-methoxy-6-nitrophenyl)ethanone is sourced from PubChem (CID 171007807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).