2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid

C17H13NO4 — CID 69277932

IUPAC2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccccc1CN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C17H13NO4/c1-10-4-2-3-5-12(10)9-18-15(19)13-7-6-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyHDKSJOWQMRLZII-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.49
Rot. Bonds3

About 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 69277932) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID69277932
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccccc1CN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C17H13NO4/c1-10-4-2-3-5-12(10)9-18-15(19)13-7-6-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyHDKSJOWQMRLZII-UHFFFAOYSA-N
XLogP2.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 39713096
2-(2-methylphenyl)-N-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 9488931
2-[(2-benzoylphenyl)methyl]isoindole-1,3-dione
CID 11336777
3-[(2-methylphenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062902
N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554
2-benzyl-N-(3-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 35031539
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 69277932) is 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccccc1CN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is HDKSJOWQMRLZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-4-2-3-5-12(10)9-18-15(19)13-7-6-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 69277932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).