5-(3-oxo-1H-isoindol-2-yl)pentanoic acid

C13H15NO3 — CID 18870951

IUPAC5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESO=C(O)CCCCN1Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c15-12(16)7-3-4-8-14-9-10-5-1-2-6-11(10)13(14)17/h1-2,5-6H,3-4,7-9H2,(H,15,16)
InChIKeyHXQRGRXVOJSQBK-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.90
Rot. Bonds5

About 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid

5-(3-oxo-1H-isoindol-2-yl)pentanoic acid (PubChem CID 18870951) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
PubChem CID18870951
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESO=C(O)CCCCN1Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c15-12(16)7-3-4-8-14-9-10-5-1-2-6-11(10)13(14)17/h1-2,5-6H,3-4,7-9H2,(H,15,16)
InChIKeyHXQRGRXVOJSQBK-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The IUPAC name of 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid (CID 18870951) is 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid.
What is the SMILES notation for 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The canonical SMILES for 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid is O=C(O)CCCCN1Cc2ccccc2C1=O.
What is the InChIKey of 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The InChIKey is HXQRGRXVOJSQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12(16)7-3-4-8-14-9-10-5-1-2-6-11(10)13(14)17/h1-2,5-6H,3-4,7-9H2,(H,15,16).
What are the key properties of 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-1H-isoindol-2-yl)pentanoic acid is sourced from PubChem (CID 18870951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).