1-(2-bromo-4-methyl-3-nitrophenyl)ethanone

C9H8BrNO3 — CID 131168853

IUPAC1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(C)c([N+](=O)[O-])c1Br
InChIInChI=1S/C9H8BrNO3/c1-5-3-4-7(6(2)12)8(10)9(5)11(13)14/h3-4H,1-2H3
InChIKeyYTWWOLPSXKPAGU-UHFFFAOYSA-N
MW258.07 g/mol
LogP2.87
Rot. Bonds2

About 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone

1-(2-bromo-4-methyl-3-nitrophenyl)ethanone (PubChem CID 131168853) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
PubChem CID131168853
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(C)c([N+](=O)[O-])c1Br
InChIInChI=1S/C9H8BrNO3/c1-5-3-4-7(6(2)12)8(10)9(5)11(13)14/h3-4H,1-2H3
InChIKeyYTWWOLPSXKPAGU-UHFFFAOYSA-N
XLogP2.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.87
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-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
CID 171016530
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
N,2,4-trimethyl-3-nitrobenzamide
CID 168944532
6-bromo-3-methyl-2-nitrobenzoyl chloride
CID 130787895
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone (CID 131168853) is 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone is CC(=O)c1ccc(C)c([N+](=O)[O-])c1Br.
What is the InChIKey of 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone?
The InChIKey is YTWWOLPSXKPAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-5-3-4-7(6(2)12)8(10)9(5)11(13)14/h3-4H,1-2H3.
What are the key properties of 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone?
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone has a molecular weight of 258.07 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 131168853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).