2-(4-benzoylanilino)-5-nitrobenzoic acid

C20H14N2O5 — CID 18358190

IUPAC2-(4-benzoylanilino)-5-nitrobenzoic acid
SMILESO=C(c1ccccc1)c1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C20H14N2O5/c23-19(13-4-2-1-3-5-13)14-6-8-15(9-7-14)21-18-11-10-16(22(26)27)12-17(18)20(24)25/h1-12,21H,(H,24,25)
InChIKeyQSEHZVZOGZHGFA-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.27
Rot. Bonds6

About 2-(4-benzoylanilino)-5-nitrobenzoic acid

2-(4-benzoylanilino)-5-nitrobenzoic acid (PubChem CID 18358190) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-(4-benzoylanilino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-benzoylanilino)-5-nitrobenzoic acid
PubChem CID18358190
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Name2-(4-benzoylanilino)-5-nitrobenzoic acid
SMILESO=C(c1ccccc1)c1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C20H14N2O5/c23-19(13-4-2-1-3-5-13)14-6-8-15(9-7-14)21-18-11-10-16(22(26)27)12-17(18)20(24)25/h1-12,21H,(H,24,25)
InChIKeyQSEHZVZOGZHGFA-UHFFFAOYSA-N
XLogP4.27
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.27
H-Bond Donors ≤ 52
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'}

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Related Compounds

[4-(2-methyl-4-nitroanilino)phenyl]-phenylmethanone
CID 18358129
[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
CID 3826701
2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
5-nitro-2-(thiophen-3-ylamino)benzoic acid
CID 66353952
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
N-(2-benzoyl-4-nitrophenyl)-2,2-diphenylacetamide
CID 11026488
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid
CID 63537696
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylanilino)-5-nitrobenzoic acid?
The IUPAC name of 2-(4-benzoylanilino)-5-nitrobenzoic acid (CID 18358190) is 2-(4-benzoylanilino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-benzoylanilino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-benzoylanilino)-5-nitrobenzoic acid is O=C(c1ccccc1)c1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc1.
What is the InChIKey of 2-(4-benzoylanilino)-5-nitrobenzoic acid?
The InChIKey is QSEHZVZOGZHGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5/c23-19(13-4-2-1-3-5-13)14-6-8-15(9-7-14)21-18-11-10-16(22(26)27)12-17(18)20(24)25/h1-12,21H,(H,24,25).
What are the key properties of 2-(4-benzoylanilino)-5-nitrobenzoic acid?
2-(4-benzoylanilino)-5-nitrobenzoic acid has a molecular weight of 362.34 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylanilino)-5-nitrobenzoic acid is sourced from PubChem (CID 18358190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).