4-(3-nitrobenzoyl)benzoic acid

C14H9NO5 — CID 803392

IUPAC4-(3-nitrobenzoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9NO5/c16-13(9-4-6-10(7-5-9)14(17)18)11-2-1-3-12(8-11)15(19)20/h1-8H,(H,17,18)
InChIKeyAJZMQSSMLCBIOB-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.52
Rot. Bonds4

About 4-(3-nitrobenzoyl)benzoic acid

4-(3-nitrobenzoyl)benzoic acid (PubChem CID 803392) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is 4-(3-nitrobenzoyl)benzoic acid.

Molecular Properties

Compound Name4-(3-nitrobenzoyl)benzoic acid
PubChem CID803392
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Name4-(3-nitrobenzoyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9NO5/c16-13(9-4-6-10(7-5-9)14(17)18)11-2-1-3-12(8-11)15(19)20/h1-8H,(H,17,18)
InChIKeyAJZMQSSMLCBIOB-UHFFFAOYSA-N
XLogP2.52
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
4-(3-nitrobenzoyl)phthalate
CID 4097482
benzamide;3-nitrobenzoic acid
CID 139144379
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
benzoic acid;3-nitrobenzaldehyde
CID 174639246
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
1-(3-nitrophenyl)ethenol
CID 12600881
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrobenzoyl)benzoic acid?
The IUPAC name of 4-(3-nitrobenzoyl)benzoic acid (CID 803392) is 4-(3-nitrobenzoyl)benzoic acid.
What is the SMILES notation for 4-(3-nitrobenzoyl)benzoic acid?
The canonical SMILES for 4-(3-nitrobenzoyl)benzoic acid is O=C(O)c1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(3-nitrobenzoyl)benzoic acid?
The InChIKey is AJZMQSSMLCBIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5/c16-13(9-4-6-10(7-5-9)14(17)18)11-2-1-3-12(8-11)15(19)20/h1-8H,(H,17,18).
What are the key properties of 4-(3-nitrobenzoyl)benzoic acid?
4-(3-nitrobenzoyl)benzoic acid has a molecular weight of 271.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrobenzoyl)benzoic acid is sourced from PubChem (CID 803392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).