2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid

C15H11NO6 — CID 23765422

IUPAC2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO6/c17-13(10-4-3-5-11(8-10)16(20)21)9-22-14-7-2-1-6-12(14)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeyIQXGDARETXJIBE-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.55
Rot. Bonds6

About 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid

2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid (PubChem CID 23765422) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
PubChem CID23765422
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccccc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO6/c17-13(10-4-3-5-11(8-10)16(20)21)9-22-14-7-2-1-6-12(14)15(18)19/h1-8H,9H2,(H,18,19)
InChIKeyIQXGDARETXJIBE-UHFFFAOYSA-N
XLogP2.55
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid 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-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
2-phenacyloxybenzoic acid
CID 23764826
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732
1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
3-nitro-N'-[2-(2-phenylphenoxy)acetyl]benzohydrazide
CID 5089126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid (CID 23765422) is 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid is O=C(COc1ccccc1C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid?
The InChIKey is IQXGDARETXJIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c17-13(10-4-3-5-11(8-10)16(20)21)9-22-14-7-2-1-6-12(14)15(18)19/h1-8H,9H2,(H,18,19).
What are the key properties of 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid?
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid has a molecular weight of 301.25 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 23765422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).