1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone

C14H10BrNO4 — CID 7503868

IUPAC1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C14H10BrNO4/c15-11-5-3-4-10(8-11)13(17)9-20-14-7-2-1-6-12(14)16(18)19/h1-8H,9H2
InChIKeyISELBNJTFGOEIV-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.62
Rot. Bonds5

About 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone

1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone (PubChem CID 7503868) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
PubChem CID7503868
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C14H10BrNO4/c15-11-5-3-4-10(8-11)13(17)9-20-14-7-2-1-6-12(14)16(18)19/h1-8H,9H2
InChIKeyISELBNJTFGOEIV-UHFFFAOYSA-N
XLogP3.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.62
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-(3-bromophenyl)-2-(2-nitrophenoxy)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

2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
1-(3-bromophenyl)-2-(2-chlorophenoxy)ethanone
CID 60625595
1-(3-bromophenyl)-2-(2-chloro-4-nitrophenoxy)ethanone
CID 7873660
N-[2-[2-(3-bromophenyl)-2-oxoethoxy]phenyl]acetamide
CID 43413534
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone
CID 81496683
1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
CID 55318642
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone
CID 9013412
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077
N-(2,5-dibromophenyl)-2-(2-nitrophenoxy)acetamide
CID 39166885
2-(4-bromo-2-chlorophenoxy)-1-(3-bromophenyl)ethanone
CID 7809726
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone (CID 7503868) is 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone is O=C(COc1ccccc1[N+](=O)[O-])c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone?
The InChIKey is ISELBNJTFGOEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c15-11-5-3-4-10(8-11)13(17)9-20-14-7-2-1-6-12(14)16(18)19/h1-8H,9H2.
What are the key properties of 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone?
1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone has a molecular weight of 336.14 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 7503868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).