2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

C15H12BrNO4 — CID 11089410

IUPAC2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESO=C(CBr)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyPBAAKBQGBSUCTG-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.75
Rot. Bonds6

About 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone (PubChem CID 11089410) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
PubChem CID11089410
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
SMILESO=C(CBr)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyPBAAKBQGBSUCTG-UHFFFAOYSA-N
XLogP3.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.75
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'}

Analyze 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)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-[4-(4-Nitrophenoxy)phenyl]ethanone
CID 238604
Benzamide, 4-methoxy-3-nitro-
CID 82603
(3-Chlorophenyl)(4-methoxy-3-nitrophenyl)methanone
CID 736109
4-Methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]benzaldehyde
CID 673671
2-(2-Nitrophenoxy)-1-phenyl-1-ethanone
CID 3401039
2-Nitrophenyl benzoate
CID 294244
4-Ethoxy-3-nitrobenzoic acid
CID 679478
4-Methoxy-3-nitrobenzaldehyde
CID 700608
1-[4-Methoxy-3-[(2-nitrophenoxy)methyl]phenyl]ethanone
CID 2500369
(E)-1-(4-hydroxyphenyl)-3-[4-(4-methoxyphenoxy)-3-nitrophenyl]prop-2-en-1-one
CID 15945389
1-(4-Methoxy-3-nitrophenyl)ethanone
CID 80470
Methyl 4-methoxy-3-nitrobenzoate
CID 602104

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone (CID 11089410) is 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone is O=C(CBr)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
The InChIKey is PBAAKBQGBSUCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone?
2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone has a molecular weight of 350.17 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 11089410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).