bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate

C13H11N3O4 — CID 7979796

IUPACbis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate
SMILESC[C@@H](C#N)OC(=O)c1cccc(C(=O)O[C@@H](C)C#N)n1
InChIInChI=1S/C13H11N3O4/c1-8(6-14)19-12(17)10-4-3-5-11(16-10)13(18)20-9(2)7-15/h3-5,8-9H,1-2H3/t8-,9-/m0/s1
InChIKeyJAVQNSTTYFGYRD-IUCAKERBSA-N
MW273.25 g/mol
LogP1.22
Rot. Bonds4

About bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate

bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate (PubChem CID 7979796) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate
PubChem CID7979796
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Namebis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate
SMILESC[C@@H](C#N)OC(=O)c1cccc(C(=O)O[C@@H](C)C#N)n1
InChIInChI=1S/C13H11N3O4/c1-8(6-14)19-12(17)10-4-3-5-11(16-10)13(18)20-9(2)7-15/h3-5,8-9H,1-2H3/t8-,9-/m0/s1
InChIKeyJAVQNSTTYFGYRD-IUCAKERBSA-N
XLogP1.22
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate (CID 7979796) is bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate is C[C@@H](C#N)OC(=O)c1cccc(C(=O)O[C@@H](C)C#N)n1.
What is the InChIKey of bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate?
The InChIKey is JAVQNSTTYFGYRD-IUCAKERBSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-8(6-14)19-12(17)10-4-3-5-11(16-10)13(18)20-9(2)7-15/h3-5,8-9H,1-2H3/t8-,9-/m0/s1.
What are the key properties of bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate?
bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate has a molecular weight of 273.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 7979796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).