3-(2-nitrobenzoyl)oxybenzoic acid

C14H9NO6 — CID 54854764

IUPAC3-(2-nitrobenzoyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9NO6/c16-13(17)9-4-3-5-10(8-9)21-14(18)11-6-1-2-7-12(11)15(19)20/h1-8H,(H,16,17)
InChIKeyPEAAVHHLOKTQGR-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.51
Rot. Bonds4

About 3-(2-nitrobenzoyl)oxybenzoic acid

3-(2-nitrobenzoyl)oxybenzoic acid (PubChem CID 54854764) has the molecular formula C14H9NO6 and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-(2-nitrobenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-(2-nitrobenzoyl)oxybenzoic acid
PubChem CID54854764
Molecular FormulaC14H9NO6
Molecular Weight287.23 g/mol
Exact Mass287.04
IUPAC Name3-(2-nitrobenzoyl)oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9NO6/c16-13(17)9-4-3-5-10(8-9)21-14(18)11-6-1-2-7-12(11)15(19)20/h1-8H,(H,16,17)
InChIKeyPEAAVHHLOKTQGR-UHFFFAOYSA-N
XLogP2.51
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
(3-carbamoylphenyl) 2-(methylamino)-3-nitrobenzoate
CID 99784385
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
benzene;2-nitrobenzoic acid
CID 19891435
(3-acetylphenyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 3311828
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrobenzoyl)oxybenzoic acid?
The IUPAC name of 3-(2-nitrobenzoyl)oxybenzoic acid (CID 54854764) is 3-(2-nitrobenzoyl)oxybenzoic acid.
What is the SMILES notation for 3-(2-nitrobenzoyl)oxybenzoic acid?
The canonical SMILES for 3-(2-nitrobenzoyl)oxybenzoic acid is O=C(O)c1cccc(OC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitrobenzoyl)oxybenzoic acid?
The InChIKey is PEAAVHHLOKTQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO6/c16-13(17)9-4-3-5-10(8-9)21-14(18)11-6-1-2-7-12(11)15(19)20/h1-8H,(H,16,17).
What are the key properties of 3-(2-nitrobenzoyl)oxybenzoic acid?
3-(2-nitrobenzoyl)oxybenzoic acid has a molecular weight of 287.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrobenzoyl)oxybenzoic acid is sourced from PubChem (CID 54854764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).