2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid

C18H14N2O5 — CID 110449413

IUPAC2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid
SMILESN#CC1c2cc(Oc3ccccc3)ccc2C(=O)N1C(CO)C(=O)O
InChIInChI=1S/C18H14N2O5/c19-9-15-14-8-12(25-11-4-2-1-3-5-11)6-7-13(14)17(22)20(15)16(10-21)18(23)24/h1-8,15-16,21H,10H2,(H,23,24)
InChIKeySAFFKAVNNWFZBB-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.94
Rot. Bonds5

About 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid

2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid (PubChem CID 110449413) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid
PubChem CID110449413
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid
SMILESN#CC1c2cc(Oc3ccccc3)ccc2C(=O)N1C(CO)C(=O)O
InChIInChI=1S/C18H14N2O5/c19-9-15-14-8-12(25-11-4-2-1-3-5-11)6-7-13(14)17(22)20(15)16(10-21)18(23)24/h1-8,15-16,21H,10H2,(H,23,24)
InChIKeySAFFKAVNNWFZBB-UHFFFAOYSA-N
XLogP1.94
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid?
The IUPAC name of 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid (CID 110449413) is 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid is N#CC1c2cc(Oc3ccccc3)ccc2C(=O)N1C(CO)C(=O)O.
What is the InChIKey of 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid?
The InChIKey is SAFFKAVNNWFZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c19-9-15-14-8-12(25-11-4-2-1-3-5-11)6-7-13(14)17(22)20(15)16(10-21)18(23)24/h1-8,15-16,21H,10H2,(H,23,24).
What are the key properties of 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid?
2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid has a molecular weight of 338.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-3-oxo-6-phenoxy-1H-isoindol-2-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 110449413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).