2-benzyl-1,3-dioxoisoindole-5-carboxylic acid

C16H11NO4 — CID 748193

IUPAC2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C16H11NO4/c18-14-12-7-6-11(16(20)21)8-13(12)15(19)17(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeyKGHOAEZOEVGKMU-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.18
Rot. Bonds3

About 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid

2-benzyl-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 748193) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID748193
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C16H11NO4/c18-14-12-7-6-11(16(20)21)8-13(12)15(19)17(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)
InChIKeyKGHOAEZOEVGKMU-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.18
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

(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 69277932
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 56543109

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid (CID 748193) is 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is KGHOAEZOEVGKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-14-12-7-6-11(16(20)21)8-13(12)15(19)17(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21).
What are the key properties of 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid?
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 748193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).