3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid

C10H10N2O4 — CID 82056162

IUPAC3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid
SMILESN#CCOc1cccn(CCC(=O)O)c1=O
InChIInChI=1S/C10H10N2O4/c11-4-7-16-8-2-1-5-12(10(8)15)6-3-9(13)14/h1-2,5H,3,6-7H2,(H,13,14)
InChIKeyLQQPPJQUYCEHOW-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.23
Rot. Bonds5

About 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid

3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid (PubChem CID 82056162) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid
PubChem CID82056162
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid
SMILESN#CCOc1cccn(CCC(=O)O)c1=O
InChIInChI=1S/C10H10N2O4/c11-4-7-16-8-2-1-5-12(10(8)15)6-3-9(13)14/h1-2,5H,3,6-7H2,(H,13,14)
InChIKeyLQQPPJQUYCEHOW-UHFFFAOYSA-N
XLogP0.23
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid (CID 82056162) is 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid is N#CCOc1cccn(CCC(=O)O)c1=O.
What is the InChIKey of 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid?
The InChIKey is LQQPPJQUYCEHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c11-4-7-16-8-2-1-5-12(10(8)15)6-3-9(13)14/h1-2,5H,3,6-7H2,(H,13,14).
What are the key properties of 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid?
3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid has a molecular weight of 222.20 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyanomethoxy)-2-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 82056162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).