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

C17H12N2O5 — CID 921374

IUPAC2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
SMILESCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C17H12N2O5/c1-19-15(21)10-7-6-9(8-12(10)16(19)22)14(20)18-13-5-3-2-4-11(13)17(23)24/h2-8H,1H3,(H,18,20)(H,23,24)
InChIKeyWVTFEOGJVFJZQM-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.86
Rot. Bonds3

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

2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid (PubChem CID 921374) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
PubChem CID921374
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
SMILESCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C17H12N2O5/c1-19-15(21)10-7-6-9(8-12(10)16(19)22)14(20)18-13-5-3-2-4-11(13)17(23)24/h2-8H,1H3,(H,18,20)(H,23,24)
InChIKeyWVTFEOGJVFJZQM-UHFFFAOYSA-N
XLogP1.86
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5221354
N-(4-anilinophenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 46554436
N-[2-(dimethylsulfamoyl)phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 55985101
2-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamoyl]benzoic acid
CID 4174312
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
N-(2,4-dimethylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26915292
N-(2,4-difluorophenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26360019
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
CID 143368686
2-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 63194782
2-benzyl-N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 34281206
2-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209935

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid (CID 921374) is 2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid is CN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O.
What is the InChIKey of 2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The InChIKey is WVTFEOGJVFJZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-19-15(21)10-7-6-9(8-12(10)16(19)22)14(20)18-13-5-3-2-4-11(13)17(23)24/h2-8H,1H3,(H,18,20)(H,23,24).
What are the key properties of 2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid has a molecular weight of 324.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 921374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).