sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate

C8H7N2NaO2 — CID 23712985

IUPACsodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate
SMILESCc1cc([O-])n(C)c(=O)c1C#N.[Na+]
InChIInChI=1S/C8H8N2O2.Na/c1-5-3-7(11)10(2)8(12)6(5)4-9;/h3,11H,1-2H3;/q;+1/p-1
InChIKeyVHYNKARLJCQMHI-UHFFFAOYSA-M
MW186.15 g/mol
LogP-3.36
Rot. Bonds

About sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate

sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate (PubChem CID 23712985) has the molecular formula C8H7N2NaO2 and a molecular weight of 186.15 g/mol. Its IUPAC name is sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate.

Molecular Properties

Compound Namesodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate
PubChem CID23712985
Molecular FormulaC8H7N2NaO2
Molecular Weight186.15 g/mol
Exact Mass186.04
IUPAC Namesodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate
SMILESCc1cc([O-])n(C)c(=O)c1C#N.[Na+]
InChIInChI=1S/C8H8N2O2.Na/c1-5-3-7(11)10(2)8(12)6(5)4-9;/h3,11H,1-2H3;/q;+1/p-1
InChIKeyVHYNKARLJCQMHI-UHFFFAOYSA-M
XLogP-3.36
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.15
LogP ≤ 5-3.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate?
The IUPAC name of sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate (CID 23712985) is sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate.
What is the SMILES notation for sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate?
The canonical SMILES for sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate is Cc1cc([O-])n(C)c(=O)c1C#N.[Na+].
What is the InChIKey of sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate?
The InChIKey is VHYNKARLJCQMHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N2O2.Na/c1-5-3-7(11)10(2)8(12)6(5)4-9;/h3,11H,1-2H3;/q;+1/p-1.
What are the key properties of sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate?
sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate has a molecular weight of 186.15 g/mol, XLogP of -3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-cyano-1,4-dimethyl-6-oxopyridin-2-olate is sourced from PubChem (CID 23712985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).