(3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate

C9H8N2O3 — CID 716149

IUPAC(3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate
SMILESCC(=O)Oc1ccn(C)c(=O)c1C#N
InChIInChI=1S/C9H8N2O3/c1-6(12)14-8-3-4-11(2)9(13)7(8)5-10/h3-4H,1-2H3
InChIKeyLDBZWKDFCHALGP-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.18
Rot. Bonds1

About (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate

(3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate (PubChem CID 716149) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate.

Molecular Properties

Compound Name(3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate
PubChem CID716149
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name(3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate
SMILESCC(=O)Oc1ccn(C)c(=O)c1C#N
InChIInChI=1S/C9H8N2O3/c1-6(12)14-8-3-4-11(2)9(13)7(8)5-10/h3-4H,1-2H3
InChIKeyLDBZWKDFCHALGP-UHFFFAOYSA-N
XLogP0.18
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate?
The IUPAC name of (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate (CID 716149) is (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate.
What is the SMILES notation for (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate?
The canonical SMILES for (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate is CC(=O)Oc1ccn(C)c(=O)c1C#N.
What is the InChIKey of (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate?
The InChIKey is LDBZWKDFCHALGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-6(12)14-8-3-4-11(2)9(13)7(8)5-10/h3-4H,1-2H3.
What are the key properties of (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate?
(3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate has a molecular weight of 192.17 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-1-methyl-2-oxo-4-pyridinyl) acetate is sourced from PubChem (CID 716149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).