ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate

C13H13N3O2 — CID 658661

IUPACethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C#N)C#N)cc(C)nc1C
InChIInChI=1S/C13H13N3O2/c1-4-18-13(17)12-9(3)16-8(2)5-11(12)10(6-14)7-15/h5,10H,4H2,1-3H3
InChIKeyFYLQCOUWBGECML-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.01
Rot. Bonds3

About ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate

ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate (PubChem CID 658661) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate
PubChem CID658661
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Nameethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C#N)C#N)cc(C)nc1C
InChIInChI=1S/C13H13N3O2/c1-4-18-13(17)12-9(3)16-8(2)5-11(12)10(6-14)7-15/h5,10H,4H2,1-3H3
InChIKeyFYLQCOUWBGECML-UHFFFAOYSA-N
XLogP2.01
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate (CID 658661) is ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1c(C(C#N)C#N)cc(C)nc1C.
What is the InChIKey of ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate?
The InChIKey is FYLQCOUWBGECML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-4-18-13(17)12-9(3)16-8(2)5-11(12)10(6-14)7-15/h5,10H,4H2,1-3H3.
What are the key properties of ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate?
ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dicyanomethyl)-2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 658661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).