1-(6-bromo-2-chloro-3-nitrophenyl)ethanone

C8H5BrClNO3 — CID 131490838

IUPAC1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
SMILESCC(=O)c1c(Br)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H5BrClNO3/c1-4(12)7-5(9)2-3-6(8(7)10)11(13)14/h2-3H,1H3
InChIKeyZGZJQUVJMLMUCR-UHFFFAOYSA-N
MW278.49 g/mol
LogP3.21
Rot. Bonds2

About 1-(6-bromo-2-chloro-3-nitrophenyl)ethanone

1-(6-bromo-2-chloro-3-nitrophenyl)ethanone (PubChem CID 131490838) has the molecular formula C8H5BrClNO3 and a molecular weight of 278.49 g/mol. Its IUPAC name is 1-(6-bromo-2-chloro-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
PubChem CID131490838
Molecular FormulaC8H5BrClNO3
Molecular Weight278.49 g/mol
Exact Mass276.91
IUPAC Name1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
SMILESCC(=O)c1c(Br)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H5BrClNO3/c1-4(12)7-5(9)2-3-6(8(7)10)11(13)14/h2-3H,1H3
InChIKeyZGZJQUVJMLMUCR-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

2-acetyl-3-bromo-6-nitrobenzaldehyde
CID 171003778
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 131313188
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
1-[2-chloro-3-(difluoromethoxy)-6-nitrophenyl]ethanone
CID 171006554
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
CID 58919607
2-chloro-3-nitro-6-sulfanylbenzoic acid
CID 142192680
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
CID 172969836
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
1-(2,6-dichloro-3-nitrophenyl)butan-1-one
CID 162147986

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-chloro-3-nitrophenyl)ethanone?
The IUPAC name of 1-(6-bromo-2-chloro-3-nitrophenyl)ethanone (CID 131490838) is 1-(6-bromo-2-chloro-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(6-bromo-2-chloro-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(6-bromo-2-chloro-3-nitrophenyl)ethanone is CC(=O)c1c(Br)ccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-(6-bromo-2-chloro-3-nitrophenyl)ethanone?
The InChIKey is ZGZJQUVJMLMUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO3/c1-4(12)7-5(9)2-3-6(8(7)10)11(13)14/h2-3H,1H3.
What are the key properties of 1-(6-bromo-2-chloro-3-nitrophenyl)ethanone?
1-(6-bromo-2-chloro-3-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-(6-bromo-2-chloro-3-nitrophenyl)ethanone is sourced from PubChem (CID 131490838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).