2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid

C12H14N2O3 — CID 82099552

IUPAC2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid
SMILESCC(C)c1ccc(C#N)c(=O)n1C(C)C(=O)O
InChIInChI=1S/C12H14N2O3/c1-7(2)10-5-4-9(6-13)11(15)14(10)8(3)12(16)17/h4-5,7-8H,1-3H3,(H,16,17)
InChIKeyXXDSFRBQQPNWGR-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.49
Rot. Bonds3

About 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid

2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid (PubChem CID 82099552) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid
PubChem CID82099552
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid
SMILESCC(C)c1ccc(C#N)c(=O)n1C(C)C(=O)O
InChIInChI=1S/C12H14N2O3/c1-7(2)10-5-4-9(6-13)11(15)14(10)8(3)12(16)17/h4-5,7-8H,1-3H3,(H,16,17)
InChIKeyXXDSFRBQQPNWGR-UHFFFAOYSA-N
XLogP1.49
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid?
The IUPAC name of 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid (CID 82099552) is 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid.
What is the SMILES notation for 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid?
The canonical SMILES for 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid is CC(C)c1ccc(C#N)c(=O)n1C(C)C(=O)O.
What is the InChIKey of 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid?
The InChIKey is XXDSFRBQQPNWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(2)10-5-4-9(6-13)11(15)14(10)8(3)12(16)17/h4-5,7-8H,1-3H3,(H,16,17).
What are the key properties of 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid?
2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid is sourced from PubChem (CID 82099552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).