4-anilino-3-nitrobenzoic acid

C13H10N2O4 — CID 3824366

IUPAC4-anilino-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4/c16-13(17)9-6-7-11(12(8-9)15(18)19)14-10-4-2-1-3-5-10/h1-8,14H,(H,16,17)
InChIKeyUGUUCNPLYAGMNG-UHFFFAOYSA-N
MW258.23 g/mol
LogP3.04
Rot. Bonds4

About 4-anilino-3-nitrobenzoic acid

4-anilino-3-nitrobenzoic acid (PubChem CID 3824366) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 4-anilino-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-anilino-3-nitrobenzoic acid
PubChem CID3824366
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name4-anilino-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4/c16-13(17)9-6-7-11(12(8-9)15(18)19)14-10-4-2-1-3-5-10/h1-8,14H,(H,16,17)
InChIKeyUGUUCNPLYAGMNG-UHFFFAOYSA-N
XLogP3.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-(2,6-dibromoanilino)-3-nitrobenzoic acid
CID 107600877
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
4-(4-formyl-2-nitroanilino)benzoic acid
CID 118007755
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
CID 107636167
4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide
CID 25343813
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-nitrobenzoic acid?
The IUPAC name of 4-anilino-3-nitrobenzoic acid (CID 3824366) is 4-anilino-3-nitrobenzoic acid.
What is the SMILES notation for 4-anilino-3-nitrobenzoic acid?
The canonical SMILES for 4-anilino-3-nitrobenzoic acid is O=C(O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-3-nitrobenzoic acid?
The InChIKey is UGUUCNPLYAGMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-13(17)9-6-7-11(12(8-9)15(18)19)14-10-4-2-1-3-5-10/h1-8,14H,(H,16,17).
What are the key properties of 4-anilino-3-nitrobenzoic acid?
4-anilino-3-nitrobenzoic acid has a molecular weight of 258.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-nitrobenzoic acid is sourced from PubChem (CID 3824366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).