1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one

C10H10BrNO3 — CID 161312835

IUPAC1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one
SMILESCC(=O)Cc1cc(Br)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO3/c1-6-3-10(12(14)15)8(4-7(2)13)5-9(6)11/h3,5H,4H2,1-2H3
InChIKeyCPTGTJGKPYABEC-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.80
Rot. Bonds3

About 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one

1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one (PubChem CID 161312835) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one
PubChem CID161312835
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one
SMILESCC(=O)Cc1cc(Br)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO3/c1-6-3-10(12(14)15)8(4-7(2)13)5-9(6)11/h3,5H,4H2,1-2H3
InChIKeyCPTGTJGKPYABEC-UHFFFAOYSA-N
XLogP2.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.80
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

5-bromo-4-methyl-2-nitrophenol
CID 82184524
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757
5-bromo-N,N,4-trimethyl-2-nitroaniline
CID 131143954
4-(2,5-dibromo-4-methylphenyl)butan-2-one
CID 14493520
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one?
The IUPAC name of 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one (CID 161312835) is 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one?
The canonical SMILES for 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one is CC(=O)Cc1cc(Br)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one?
The InChIKey is CPTGTJGKPYABEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-6-3-10(12(14)15)8(4-7(2)13)5-9(6)11/h3,5H,4H2,1-2H3.
What are the key properties of 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one?
1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one has a molecular weight of 272.10 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one is sourced from PubChem (CID 161312835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).