5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate

C13H15N2O2- — CID 3843563

IUPAC5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate
SMILESCCc1nc([O-])c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C13H16N2O2/c1-4-11-10-7-17-13(2,3)5-8(10)9(6-14)12(16)15-11/h4-5,7H2,1-3H3,(H,15,16)/p-1
InChIKeyNQIAHIYKUSXOLP-UHFFFAOYSA-M
MW231.27 g/mol
LogP1.44
Rot. Bonds1

About 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate

5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate (PubChem CID 3843563) has the molecular formula C13H15N2O2- and a molecular weight of 231.27 g/mol. Its IUPAC name is 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate.

Molecular Properties

Compound Name5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate
PubChem CID3843563
Molecular FormulaC13H15N2O2-
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate
SMILESCCc1nc([O-])c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C13H16N2O2/c1-4-11-10-7-17-13(2,3)5-8(10)9(6-14)12(16)15-11/h4-5,7H2,1-3H3,(H,15,16)/p-1
InChIKeyNQIAHIYKUSXOLP-UHFFFAOYSA-M
XLogP1.44
TPSA68.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate?
The IUPAC name of 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate (CID 3843563) is 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate.
What is the SMILES notation for 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate?
The canonical SMILES for 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate is CCc1nc([O-])c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate?
The InChIKey is NQIAHIYKUSXOLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O2/c1-4-11-10-7-17-13(2,3)5-8(10)9(6-14)12(16)15-11/h4-5,7H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate?
5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate has a molecular weight of 231.27 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-8-ethyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-olate is sourced from PubChem (CID 3843563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).