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

C8H5BrClNO3 — CID 131491597

IUPAC1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
SMILESCC(=O)c1cc(Cl)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C8H5BrClNO3/c1-4(12)5-2-7(10)8(11(13)14)3-6(5)9/h2-3H,1H3
InChIKeyKCXRPLIFXNZYMQ-UHFFFAOYSA-N
MW278.49 g/mol
LogP3.21
Rot. Bonds2

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

1-(2-bromo-5-chloro-4-nitrophenyl)ethanone (PubChem CID 131491597) has the molecular formula C8H5BrClNO3 and a molecular weight of 278.49 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
PubChem CID131491597
Molecular FormulaC8H5BrClNO3
Molecular Weight278.49 g/mol
Exact Mass276.91
IUPAC Name1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
SMILESCC(=O)c1cc(Cl)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C8H5BrClNO3/c1-4(12)5-2-7(10)8(11(13)14)3-6(5)9/h2-3H,1H3
InChIKeyKCXRPLIFXNZYMQ-UHFFFAOYSA-N
XLogP3.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone
CID 131585352
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
1-(3-bromo-5-chloro-2-nitrophenyl)ethanone
CID 131491583
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
2-bromo-4-chloro-N-(4-chloro-3-nitrophenyl)benzamide
CID 103763477
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
1-[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227611

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-nitrophenyl)ethanone?
The IUPAC name of 1-(2-bromo-5-chloro-4-nitrophenyl)ethanone (CID 131491597) is 1-(2-bromo-5-chloro-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-bromo-5-chloro-4-nitrophenyl)ethanone is CC(=O)c1cc(Cl)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-(2-bromo-5-chloro-4-nitrophenyl)ethanone?
The InChIKey is KCXRPLIFXNZYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO3/c1-4(12)5-2-7(10)8(11(13)14)3-6(5)9/h2-3H,1H3.
What are the key properties of 1-(2-bromo-5-chloro-4-nitrophenyl)ethanone?
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone has a molecular weight of 278.49 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chloro-4-nitrophenyl)ethanone is sourced from PubChem (CID 131491597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).