6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane

C18H19NO3 — CID 123339233

IUPAC6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc2c(cc1Cc1ccccc1)C(=O)NC2
InChIInChI=1S/C16H13NO3.C2H6/c18-15-13-7-11(6-10-4-2-1-3-5-10)14(16(19)20)8-12(13)9-17-15;1-2/h1-5,7-8H,6,9H2,(H,17,18)(H,19,20);1-2H3
InChIKeyNYIBNNZRWJRTDE-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.25
Rot. Bonds3

About 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane

6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane (PubChem CID 123339233) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane.

Molecular Properties

Compound Name6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane
PubChem CID123339233
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane
SMILESCC.O=C(O)c1cc2c(cc1Cc1ccccc1)C(=O)NC2
InChIInChI=1S/C16H13NO3.C2H6/c18-15-13-7-11(6-10-4-2-1-3-5-10)14(16(19)20)8-12(13)9-17-15;1-2/h1-5,7-8H,6,9H2,(H,17,18)(H,19,20);1-2H3
InChIKeyNYIBNNZRWJRTDE-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
6-tribenzylstannyl-2,3-dihydroisoindol-1-one
CID 57367188
2-benzyl-4-fluorobenzoic acid
CID 68960960
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
5-benzyl-2,3,4-trihydroxybenzoic acid
CID 175212254
1-(2,4-dibenzylphenyl)ethanone
CID 70182248
5-benzyl-6-oxo-1H-pyridine-2-carboxylic acid
CID 69044636
7-benzyl-2,4-dihydro-1H-isoquinolin-3-one
CID 139839851
2-benzyl-4-cyanobenzoic acid
CID 174901018
benzylbenzene;ethane;methoxymethane
CID 159187560
4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine
CID 174743515
2,3-dihydroisoindol-1-one;methane
CID 161271775

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane?
The IUPAC name of 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane (CID 123339233) is 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane.
What is the SMILES notation for 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane?
The canonical SMILES for 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane is CC.O=C(O)c1cc2c(cc1Cc1ccccc1)C(=O)NC2.
What is the InChIKey of 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane?
The InChIKey is NYIBNNZRWJRTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3.C2H6/c18-15-13-7-11(6-10-4-2-1-3-5-10)14(16(19)20)8-12(13)9-17-15;1-2/h1-5,7-8H,6,9H2,(H,17,18)(H,19,20);1-2H3.
What are the key properties of 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane?
6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane has a molecular weight of 297.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-oxo-2,3-dihydroisoindole-5-carboxylic acid;ethane is sourced from PubChem (CID 123339233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).