2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid

C11H11NO4 — CID 67440922

IUPAC2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid
SMILESCC(C(=O)O)C1NC(=O)c2cc(O)ccc21
InChIInChI=1S/C11H11NO4/c1-5(11(15)16)9-7-3-2-6(13)4-8(7)10(14)12-9/h2-5,9,13H,1H3,(H,12,14)(H,15,16)
InChIKeyNBGWMEZGCPQPCK-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.90
Rot. Bonds2

About 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid

2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid (PubChem CID 67440922) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid
PubChem CID67440922
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid
SMILESCC(C(=O)O)C1NC(=O)c2cc(O)ccc21
InChIInChI=1S/C11H11NO4/c1-5(11(15)16)9-7-3-2-6(13)4-8(7)10(14)12-9/h2-5,9,13H,1H3,(H,12,14)(H,15,16)
InChIKeyNBGWMEZGCPQPCK-UHFFFAOYSA-N
XLogP0.90
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid?
The IUPAC name of 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid (CID 67440922) is 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid.
What is the SMILES notation for 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid?
The canonical SMILES for 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid is CC(C(=O)O)C1NC(=O)c2cc(O)ccc21.
What is the InChIKey of 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid?
The InChIKey is NBGWMEZGCPQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-5(11(15)16)9-7-3-2-6(13)4-8(7)10(14)12-9/h2-5,9,13H,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid?
2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)propanoic acid is sourced from PubChem (CID 67440922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).