1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone

C9H7BrClNO3 — CID 131404425

IUPAC1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
SMILESCc1cc([N+](=O)[O-])cc(C(=O)CCl)c1Br
InChIInChI=1S/C9H7BrClNO3/c1-5-2-6(12(14)15)3-7(9(5)10)8(13)4-11/h2-3H,4H2,1H3
InChIKeyDUFKSKVDGGZCQL-UHFFFAOYSA-N
MW292.52 g/mol
LogP3.09
Rot. Bonds3

About 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone

1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone (PubChem CID 131404425) has the molecular formula C9H7BrClNO3 and a molecular weight of 292.52 g/mol. Its IUPAC name is 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
PubChem CID131404425
Molecular FormulaC9H7BrClNO3
Molecular Weight292.52 g/mol
Exact Mass290.93
IUPAC Name1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
SMILESCc1cc([N+](=O)[O-])cc(C(=O)CCl)c1Br
InChIInChI=1S/C9H7BrClNO3/c1-5-2-6(12(14)15)3-7(9(5)10)8(13)4-11/h2-3H,4H2,1H3
InChIKeyDUFKSKVDGGZCQL-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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

2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone
CID 171002618
1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 107809547
2-chloro-3-methyl-5-nitrobenzoyl chloride
CID 131138063
3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
CID 171025724
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
3-methyl-5-nitrophthalic acid
CID 18429286
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone
CID 171017263
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone?
The IUPAC name of 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone (CID 131404425) is 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone?
The canonical SMILES for 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone is Cc1cc([N+](=O)[O-])cc(C(=O)CCl)c1Br.
What is the InChIKey of 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone?
The InChIKey is DUFKSKVDGGZCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO3/c1-5-2-6(12(14)15)3-7(9(5)10)8(13)4-11/h2-3H,4H2,1H3.
What are the key properties of 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone?
1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone has a molecular weight of 292.52 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone is sourced from PubChem (CID 131404425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).