4-(4-formyl-2-nitroanilino)benzoic acid

C14H10N2O5 — CID 118007755

IUPAC4-(4-formyl-2-nitroanilino)benzoic acid
SMILESO=Cc1ccc(Nc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5/c17-8-9-1-6-12(13(7-9)16(20)21)15-11-4-2-10(3-5-11)14(18)19/h1-8,15H,(H,18,19)
InChIKeyZFZPFZUZUIIVCM-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.85
Rot. Bonds5

About 4-(4-formyl-2-nitroanilino)benzoic acid

4-(4-formyl-2-nitroanilino)benzoic acid (PubChem CID 118007755) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is 4-(4-formyl-2-nitroanilino)benzoic acid.

Molecular Properties

Compound Name4-(4-formyl-2-nitroanilino)benzoic acid
PubChem CID118007755
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name4-(4-formyl-2-nitroanilino)benzoic acid
SMILESO=Cc1ccc(Nc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O5/c17-8-9-1-6-12(13(7-9)16(20)21)15-11-4-2-10(3-5-11)14(18)19/h1-8,15H,(H,18,19)
InChIKeyZFZPFZUZUIIVCM-UHFFFAOYSA-N
XLogP2.85
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-formyl-2-nitroanilino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
4-anilino-3-nitrobenzoic acid
CID 3824366
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
CID 78907019
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-formylbenzoic acid;3-nitrobenzaldehyde
CID 87574324
4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
4-(2,6-dibromoanilino)-3-nitrobenzoic acid
CID 107600877
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2-nitroanilino)benzoic acid?
The IUPAC name of 4-(4-formyl-2-nitroanilino)benzoic acid (CID 118007755) is 4-(4-formyl-2-nitroanilino)benzoic acid.
What is the SMILES notation for 4-(4-formyl-2-nitroanilino)benzoic acid?
The canonical SMILES for 4-(4-formyl-2-nitroanilino)benzoic acid is O=Cc1ccc(Nc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-formyl-2-nitroanilino)benzoic acid?
The InChIKey is ZFZPFZUZUIIVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-8-9-1-6-12(13(7-9)16(20)21)15-11-4-2-10(3-5-11)14(18)19/h1-8,15H,(H,18,19).
What are the key properties of 4-(4-formyl-2-nitroanilino)benzoic acid?
4-(4-formyl-2-nitroanilino)benzoic acid has a molecular weight of 286.24 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2-nitroanilino)benzoic acid is sourced from PubChem (CID 118007755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).