2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid

C13H12N2O3 — CID 110448017

IUPAC2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESCc1ccc2c(c1)C(C#N)N(C(C)C(=O)O)C2=O
InChIInChI=1S/C13H12N2O3/c1-7-3-4-9-10(5-7)11(6-14)15(12(9)16)8(2)13(17)18/h3-5,8,11H,1-2H3,(H,17,18)
InChIKeySOBTVHDUVSMMIK-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.49
Rot. Bonds2

About 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid

2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 110448017) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID110448017
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESCc1ccc2c(c1)C(C#N)N(C(C)C(=O)O)C2=O
InChIInChI=1S/C13H12N2O3/c1-7-3-4-9-10(5-7)11(6-14)15(12(9)16)8(2)13(17)18/h3-5,8,11H,1-2H3,(H,17,18)
InChIKeySOBTVHDUVSMMIK-UHFFFAOYSA-N
XLogP1.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid (CID 110448017) is 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid is Cc1ccc2c(c1)C(C#N)N(C(C)C(=O)O)C2=O.
What is the InChIKey of 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is SOBTVHDUVSMMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-7-3-4-9-10(5-7)11(6-14)15(12(9)16)8(2)13(17)18/h3-5,8,11H,1-2H3,(H,17,18).
What are the key properties of 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid?
2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 110448017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).