2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid

C16H13NO3 — CID 43625924

IUPAC2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1Cc2ccccc2C1=O
InChIInChI=1S/C16H13NO3/c18-15-13-7-3-1-5-11(13)9-17(15)10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKeyNSOMAJGFKSXNRD-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.54
Rot. Bonds3

About 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid

2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid (PubChem CID 43625924) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
PubChem CID43625924
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1Cc2ccccc2C1=O
InChIInChI=1S/C16H13NO3/c18-15-13-7-3-1-5-11(13)9-17(15)10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKeyNSOMAJGFKSXNRD-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-oxo-1H-isoindol-2-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973923
5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid
CID 80730805
2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]furan-3-carboxylic acid
CID 43625930
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
2-[(2-oxoimidazolidin-1-yl)methyl]benzoic acid
CID 83822306
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]furan-2-carbohydrazide
CID 63578147
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750
(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
CID 57072169

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
The IUPAC name of 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid (CID 43625924) is 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid is O=C(O)c1ccccc1CN1Cc2ccccc2C1=O.
What is the InChIKey of 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
The InChIKey is NSOMAJGFKSXNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-15-13-7-3-1-5-11(13)9-17(15)10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid?
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 43625924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).