1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid

C12H13NO4 — CID 5308695

IUPAC1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid
SMILESCCCN1C(=O)c2cc(C(=O)O)ccc2C1O
InChIInChI=1S/C12H13NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h3-4,6,10,14H,2,5H2,1H3,(H,16,17)
InChIKeyYKNNCNNULDQHDW-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.24
Rot. Bonds3

About 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid

1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid (PubChem CID 5308695) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid
PubChem CID5308695
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid
SMILESCCCN1C(=O)c2cc(C(=O)O)ccc2C1O
InChIInChI=1S/C12H13NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h3-4,6,10,14H,2,5H2,1H3,(H,16,17)
InChIKeyYKNNCNNULDQHDW-UHFFFAOYSA-N
XLogP1.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid?
The IUPAC name of 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid (CID 5308695) is 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid.
What is the SMILES notation for 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid is CCCN1C(=O)c2cc(C(=O)O)ccc2C1O.
What is the InChIKey of 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid?
The InChIKey is YKNNCNNULDQHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h3-4,6,10,14H,2,5H2,1H3,(H,16,17).
What are the key properties of 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid?
1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 5308695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).