1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone

C15H12BrNO4 — CID 114381617

IUPAC1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c1-10(18)13-4-2-3-5-15(13)21-9-11-6-7-12(16)8-14(11)17(19)20/h2-8H,9H2,1H3
InChIKeyWOHAQBZUFZDGSX-UHFFFAOYSA-N
MW350.17 g/mol
LogP4.14
Rot. Bonds5

About 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone

1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone (PubChem CID 114381617) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone
PubChem CID114381617
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO4/c1-10(18)13-4-2-3-5-15(13)21-9-11-6-7-12(16)8-14(11)17(19)20/h2-8H,9H2,1H3
InChIKeyWOHAQBZUFZDGSX-UHFFFAOYSA-N
XLogP4.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone
CID 79211794
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine
CID 114381887
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
CID 112788058
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine
CID 60877744
2-[(4-bromo-2-nitrophenyl)methoxy]-5-chlorobenzaldehyde
CID 114381646
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone (CID 114381617) is 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone is CC(=O)c1ccccc1OCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone?
The InChIKey is WOHAQBZUFZDGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-10(18)13-4-2-3-5-15(13)21-9-11-6-7-12(16)8-14(11)17(19)20/h2-8H,9H2,1H3.
What are the key properties of 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone?
1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone has a molecular weight of 350.17 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromo-2-nitrophenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 114381617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).