3-(4-nitroanilino)benzoic acid

C13H10N2O4 — CID 4763851

IUPAC3-(4-nitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
InChIKeyYRZASYCIZSWCKB-UHFFFAOYSA-N
MW258.23 g/mol
LogP3.04
Rot. Bonds4

About 3-(4-nitroanilino)benzoic acid

3-(4-nitroanilino)benzoic acid (PubChem CID 4763851) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-(4-nitroanilino)benzoic acid.

Molecular Properties

Compound Name3-(4-nitroanilino)benzoic acid
PubChem CID4763851
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name3-(4-nitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
InChIKeyYRZASYCIZSWCKB-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitroanilino)benzoic acid?
The IUPAC name of 3-(4-nitroanilino)benzoic acid (CID 4763851) is 3-(4-nitroanilino)benzoic acid.
What is the SMILES notation for 3-(4-nitroanilino)benzoic acid?
The canonical SMILES for 3-(4-nitroanilino)benzoic acid is O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(4-nitroanilino)benzoic acid?
The InChIKey is YRZASYCIZSWCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17).
What are the key properties of 3-(4-nitroanilino)benzoic acid?
3-(4-nitroanilino)benzoic 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 3-(4-nitroanilino)benzoic acid is sourced from PubChem (CID 4763851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).