2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one

C9H7BrClNO3 — CID 131270632

IUPAC2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
SMILESCC(Br)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO3/c1-5(10)9(13)8-6(11)3-2-4-7(8)12(14)15/h2-5H,1H3
InChIKeyZDAGBLSGOFWMJD-UHFFFAOYSA-N
MW292.52 g/mol
LogP3.21
Rot. Bonds3

About 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one

2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one (PubChem CID 131270632) has the molecular formula C9H7BrClNO3 and a molecular weight of 292.52 g/mol. Its IUPAC name is 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
PubChem CID131270632
Molecular FormulaC9H7BrClNO3
Molecular Weight292.52 g/mol
Exact Mass290.93
IUPAC Name2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
SMILESCC(Br)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO3/c1-5(10)9(13)8-6(11)3-2-4-7(8)12(14)15/h2-5H,1H3
InChIKeyZDAGBLSGOFWMJD-UHFFFAOYSA-N
XLogP3.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
2-chloro-6-nitrobenzoic acid
CID 170923318
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
CID 130883007
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
CID 63660382
1-chloro-2-nitrobenzene;methanol
CID 157371441
(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one (CID 131270632) is 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one is CC(Br)C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one?
The InChIKey is ZDAGBLSGOFWMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO3/c1-5(10)9(13)8-6(11)3-2-4-7(8)12(14)15/h2-5H,1H3.
What are the key properties of 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one?
2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one has a molecular weight of 292.52 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one is sourced from PubChem (CID 131270632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).