6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid

C17H14N2O4 — CID 23444673

IUPAC6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid
SMILESCc1c(CN2C(=O)c3ccccc3C2=O)ccc(N)c1C(=O)O
InChIInChI=1S/C17H14N2O4/c1-9-10(6-7-13(18)14(9)17(22)23)8-19-15(20)11-4-2-3-5-12(11)16(19)21/h2-7H,8,18H2,1H3,(H,22,23)
InChIKeyPMATXISNPHOHHV-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.07
Rot. Bonds3

About 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid

6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid (PubChem CID 23444673) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid
PubChem CID23444673
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid
SMILESCc1c(CN2C(=O)c3ccccc3C2=O)ccc(N)c1C(=O)O
InChIInChI=1S/C17H14N2O4/c1-9-10(6-7-13(18)14(9)17(22)23)8-19-15(20)11-4-2-3-5-12(11)16(19)21/h2-7H,8,18H2,1H3,(H,22,23)
InChIKeyPMATXISNPHOHHV-UHFFFAOYSA-N
XLogP2.07
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.07
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'}

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Related Compounds

3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 784235
4-(5-Methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211699
2-{[(2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 1316238
2-{[(1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 3950536
2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1366285
3-{[(2-ethyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 839416
2-{[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoyl]amino}benzoic acid
CID 1043261
2-[({2-[4-(ethoxycarbonyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}carbonyl)amino]benzoic acid
CID 1230924
3-[[(2-Cyclohexyl-1,3-dioxo-5-isoindolyl)-oxomethyl]amino]benzoic acid
CID 1230975
2-({[1,3-dioxo-2-(1-phenylethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoic acid
CID 2966318
2-[[1,3-Dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]amino]benzoic acid
CID 127039479
2-[[2-(4-Carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 127042329

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid?
The IUPAC name of 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid (CID 23444673) is 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid.
What is the SMILES notation for 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid?
The canonical SMILES for 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid is Cc1c(CN2C(=O)c3ccccc3C2=O)ccc(N)c1C(=O)O.
What is the InChIKey of 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid?
The InChIKey is PMATXISNPHOHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-9-10(6-7-13(18)14(9)17(22)23)8-19-15(20)11-4-2-3-5-12(11)16(19)21/h2-7H,8,18H2,1H3,(H,22,23).
What are the key properties of 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid?
6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid is sourced from PubChem (CID 23444673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).