4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid

C15H10N2O4 — CID 18411559

IUPAC4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESNc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C15H10N2O4/c16-9-3-6-11-12(7-9)14(19)17(13(11)18)10-4-1-8(2-5-10)15(20)21/h1-7H,16H2,(H,20,21)
InChIKeyLTQBECZXHMHBIH-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.77
Rot. Bonds2

About 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid

4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 18411559) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID18411559
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESNc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C15H10N2O4/c16-9-3-6-11-12(7-9)14(19)17(13(11)18)10-4-1-8(2-5-10)15(20)21/h1-7H,16H2,(H,20,21)
InChIKeyLTQBECZXHMHBIH-UHFFFAOYSA-N
XLogP1.77
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-amino-1,3-dioxoisoindol-2-yl)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-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 118136407
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
5-amino-2-(4-fluorophenyl)isoindole-1,3-dione
CID 28773111
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 5214128
2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 170376519
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
4-[3-[13-[3,5-bis(4-carboxyphenyl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
CID 146507783
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
6-amino-9,10-dioxoanthracene-2-carboxylic acid
CID 154137523

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid (CID 18411559) is 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid is Nc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is LTQBECZXHMHBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c16-9-3-6-11-12(7-9)14(19)17(13(11)18)10-4-1-8(2-5-10)15(20)21/h1-7H,16H2,(H,20,21).
What are the key properties of 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid?
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 282.26 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 18411559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).