3-cyano-1,4-dimethyl-6-oxopyridin-2-olate

C8H7N2O2- — CID 41097286

IUPAC3-cyano-1,4-dimethyl-6-oxopyridin-2-olate
SMILESCc1cc(=O)n(C)c([O-])c1C#N
InChIInChI=1S/C8H8N2O2/c1-5-3-7(11)10(2)8(12)6(5)4-9/h3,12H,1-2H3/p-1
InChIKeyPJKGLFXXEKCAIE-UHFFFAOYSA-M
MW163.16 g/mol
LogP-0.36
Rot. Bonds

About 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate

3-cyano-1,4-dimethyl-6-oxopyridin-2-olate (PubChem CID 41097286) has the molecular formula C8H7N2O2- and a molecular weight of 163.16 g/mol. Its IUPAC name is 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate.

Molecular Properties

Compound Name3-cyano-1,4-dimethyl-6-oxopyridin-2-olate
PubChem CID41097286
Molecular FormulaC8H7N2O2-
Molecular Weight163.16 g/mol
Exact Mass163.05
IUPAC Name3-cyano-1,4-dimethyl-6-oxopyridin-2-olate
SMILESCc1cc(=O)n(C)c([O-])c1C#N
InChIInChI=1S/C8H8N2O2/c1-5-3-7(11)10(2)8(12)6(5)4-9/h3,12H,1-2H3/p-1
InChIKeyPJKGLFXXEKCAIE-UHFFFAOYSA-M
XLogP-0.36
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.16
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate?
The IUPAC name of 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate (CID 41097286) is 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate.
What is the SMILES notation for 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate?
The canonical SMILES for 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate is Cc1cc(=O)n(C)c([O-])c1C#N.
What is the InChIKey of 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate?
The InChIKey is PJKGLFXXEKCAIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N2O2/c1-5-3-7(11)10(2)8(12)6(5)4-9/h3,12H,1-2H3/p-1.
What are the key properties of 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate?
3-cyano-1,4-dimethyl-6-oxopyridin-2-olate has a molecular weight of 163.16 g/mol, XLogP of -0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1,4-dimethyl-6-oxopyridin-2-olate is sourced from PubChem (CID 41097286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).