3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one

C10H10BrNO4 — CID 82136360

IUPAC3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO4/c1-16-10-3-2-7(9(13)4-5-11)6-8(10)12(14)15/h2-3,6H,4-5H2,1H3
InChIKeyLFTFYZVDFJTDBS-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.57
Rot. Bonds5

About 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one

3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one (PubChem CID 82136360) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
PubChem CID82136360
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO4/c1-16-10-3-2-7(9(13)4-5-11)6-8(10)12(14)15/h2-3,6H,4-5H2,1H3
InChIKeyLFTFYZVDFJTDBS-UHFFFAOYSA-N
XLogP2.57
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
CID 1338675
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
CID 102243694
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one (CID 82136360) is 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one is COc1ccc(C(=O)CCBr)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one?
The InChIKey is LFTFYZVDFJTDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-16-10-3-2-7(9(13)4-5-11)6-8(10)12(14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one?
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one has a molecular weight of 288.10 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one is sourced from PubChem (CID 82136360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).