ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate

C11H14N2O2 — CID 164905739

IUPACethane;methyl 5-cyano-6-methylpyridine-3-carboxylate
SMILESCC.COC(=O)c1cnc(C)c(C#N)c1
InChIInChI=1S/C9H8N2O2.C2H6/c1-6-7(4-10)3-8(5-11-6)9(12)13-2;1-2/h3,5H,1-2H3;1-2H3
InChIKeyOOVHHACDVXBBKO-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.07
Rot. Bonds1

About ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate

ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate (PubChem CID 164905739) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-cyano-6-methylpyridine-3-carboxylate
PubChem CID164905739
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Nameethane;methyl 5-cyano-6-methylpyridine-3-carboxylate
SMILESCC.COC(=O)c1cnc(C)c(C#N)c1
InChIInChI=1S/C9H8N2O2.C2H6/c1-6-7(4-10)3-8(5-11-6)9(12)13-2;1-2/h3,5H,1-2H3;1-2H3
InChIKeyOOVHHACDVXBBKO-UHFFFAOYSA-N
XLogP2.07
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate?
The IUPAC name of ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate (CID 164905739) is ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate is CC.COC(=O)c1cnc(C)c(C#N)c1.
What is the InChIKey of ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate?
The InChIKey is OOVHHACDVXBBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C2H6/c1-6-7(4-10)3-8(5-11-6)9(12)13-2;1-2/h3,5H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate?
ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 164905739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).