5-amino-2-(anthracen-9-ylamino)benzoic acid

C21H16N2O2 — CID 123740477

IUPAC5-amino-2-(anthracen-9-ylamino)benzoic acid
SMILESNc1ccc(Nc2c3ccccc3cc3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C21H16N2O2/c22-15-9-10-19(18(12-15)21(24)25)23-20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-12,23H,22H2,(H,24,25)
InChIKeyPPPJLRIIHZURDP-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.02
Rot. Bonds3

About 5-amino-2-(anthracen-9-ylamino)benzoic acid

5-amino-2-(anthracen-9-ylamino)benzoic acid (PubChem CID 123740477) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-amino-2-(anthracen-9-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(anthracen-9-ylamino)benzoic acid
PubChem CID123740477
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name5-amino-2-(anthracen-9-ylamino)benzoic acid
SMILESNc1ccc(Nc2c3ccccc3cc3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C21H16N2O2/c22-15-9-10-19(18(12-15)21(24)25)23-20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-12,23H,22H2,(H,24,25)
InChIKeyPPPJLRIIHZURDP-UHFFFAOYSA-N
XLogP5.02
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-amino-2-(anthracen-9-ylamino)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

5-amino-2-(methylamino)benzoic acid
CID 19006283
5-amino-2-naphthalen-1-yloxybenzoic acid
CID 60987249
[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100644540
5-amino-2-[(2-chlorobenzoyl)amino]benzoic acid
CID 63115639
9-(5-amino-2-methylanilino)-5-methylacridine-4-carboxylic acid
CID 87747349
5-amino-2-(sulfamoylamino)benzoic acid
CID 114958710
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452
5-amino-2-(5-bromo-2-chloroanilino)benzoic acid
CID 55130714
5-amino-2-(5-bromo-2-fluoroanilino)benzoic acid
CID 54888186
2-[(4-aminoanthracen-2-yl)amino]benzoic acid
CID 141063640
5-amino-2-(2-phenylpropylamino)benzoic acid
CID 104592149
3-hydrazinylnaphthalene-2-carboxylic acid
CID 4738853

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(anthracen-9-ylamino)benzoic acid?
The IUPAC name of 5-amino-2-(anthracen-9-ylamino)benzoic acid (CID 123740477) is 5-amino-2-(anthracen-9-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(anthracen-9-ylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(anthracen-9-ylamino)benzoic acid is Nc1ccc(Nc2c3ccccc3cc3ccccc23)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(anthracen-9-ylamino)benzoic acid?
The InChIKey is PPPJLRIIHZURDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c22-15-9-10-19(18(12-15)21(24)25)23-20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-12,23H,22H2,(H,24,25).
What are the key properties of 5-amino-2-(anthracen-9-ylamino)benzoic acid?
5-amino-2-(anthracen-9-ylamino)benzoic acid has a molecular weight of 328.37 g/mol, XLogP of 5.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(anthracen-9-ylamino)benzoic acid is sourced from PubChem (CID 123740477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).