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

C9H7BrClNO4 — CID 171007642

IUPAC1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
SMILESCOc1cc(Br)cc([N+](=O)[O-])c1C(=O)CCl
InChIInChI=1S/C9H7BrClNO4/c1-16-8-3-5(10)2-6(12(14)15)9(8)7(13)4-11/h2-3H,4H2,1H3
InChIKeyYOUQYPABAKBNBK-UHFFFAOYSA-N
MW308.52 g/mol
LogP2.79
Rot. Bonds4

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

1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone (PubChem CID 171007642) has the molecular formula C9H7BrClNO4 and a molecular weight of 308.52 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
PubChem CID171007642
Molecular FormulaC9H7BrClNO4
Molecular Weight308.52 g/mol
Exact Mass306.92
IUPAC Name1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
SMILESCOc1cc(Br)cc([N+](=O)[O-])c1C(=O)CCl
InChIInChI=1S/C9H7BrClNO4/c1-16-8-3-5(10)2-6(12(14)15)9(8)7(13)4-11/h2-3H,4H2,1H3
InChIKeyYOUQYPABAKBNBK-UHFFFAOYSA-N
XLogP2.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 52.79
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

1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
5-bromo-2-ethyl-1-methoxy-3-nitrobenzene
CID 158352726
2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
CID 171017372
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
CID 171007600
2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
CID 131371990
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone?
The IUPAC name of 1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone (CID 171007642) is 1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone?
The canonical SMILES for 1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone is COc1cc(Br)cc([N+](=O)[O-])c1C(=O)CCl.
What is the InChIKey of 1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone?
The InChIKey is YOUQYPABAKBNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO4/c1-16-8-3-5(10)2-6(12(14)15)9(8)7(13)4-11/h2-3H,4H2,1H3.
What are the key properties of 1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone?
1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone has a molecular weight of 308.52 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone is sourced from PubChem (CID 171007642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).