2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

C18H14N2O6 — CID 5221354

IUPAC2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCO)C2=O
InChIInChI=1S/C18H14N2O6/c21-8-7-20-16(23)11-6-5-10(9-13(11)17(20)24)15(22)19-14-4-2-1-3-12(14)18(25)26/h1-6,9,21H,7-8H2,(H,19,22)(H,25,26)
InChIKeyMVEBSPDPMGMCES-UHFFFAOYSA-N
MW354.32 g/mol
LogP1.23
Rot. Bonds5

About 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 5221354) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID5221354
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCO)C2=O
InChIInChI=1S/C18H14N2O6/c21-8-7-20-16(23)11-6-5-10(9-13(11)17(20)24)15(22)19-14-4-2-1-3-12(14)18(25)26/h1-6,9,21H,7-8H2,(H,19,22)(H,25,26)
InChIKeyMVEBSPDPMGMCES-UHFFFAOYSA-N
XLogP1.23
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]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

2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
CID 921374
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
2-benzyl-N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 34281206
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 56516149
3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
CID 17341663
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 37004930
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-benzyl-1,3-dioxo-N-(2-pyrrolidin-1-ylphenyl)isoindole-5-carboxamide
CID 55360543
2-(3-methylbutyl)-1,3-dioxo-N-(2-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 2409938
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoate
CID 6982548
2-[[4-(4-hydroxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid
CID 11418865

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 5221354) is 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCO)C2=O.
What is the InChIKey of 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is MVEBSPDPMGMCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-8-7-20-16(23)11-6-5-10(9-13(11)17(20)24)15(22)19-14-4-2-1-3-12(14)18(25)26/h1-6,9,21H,7-8H2,(H,19,22)(H,25,26).
What are the key properties of 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 354.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 5221354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).