methyl 6-cyano-3-methylpyridine-2-carboxylate

C9H8N2O2 — CID 121304579

IUPACmethyl 6-cyano-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#N)ccc1C
InChIInChI=1S/C9H8N2O2/c1-6-3-4-7(5-10)11-8(6)9(12)13-2/h3-4H,1-2H3
InChIKeyWSSXMHWFUBRWDR-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.05
Rot. Bonds1

About methyl 6-cyano-3-methylpyridine-2-carboxylate

methyl 6-cyano-3-methylpyridine-2-carboxylate (PubChem CID 121304579) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is methyl 6-cyano-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-3-methylpyridine-2-carboxylate
PubChem CID121304579
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Namemethyl 6-cyano-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#N)ccc1C
InChIInChI=1S/C9H8N2O2/c1-6-3-4-7(5-10)11-8(6)9(12)13-2/h3-4H,1-2H3
InChIKeyWSSXMHWFUBRWDR-UHFFFAOYSA-N
XLogP1.05
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 6-cyano-3-methylpyridine-2-carboxylate (CID 121304579) is methyl 6-cyano-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-cyano-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-cyano-3-methylpyridine-2-carboxylate is COC(=O)c1nc(C#N)ccc1C.
What is the InChIKey of methyl 6-cyano-3-methylpyridine-2-carboxylate?
The InChIKey is WSSXMHWFUBRWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-6-3-4-7(5-10)11-8(6)9(12)13-2/h3-4H,1-2H3.
What are the key properties of methyl 6-cyano-3-methylpyridine-2-carboxylate?
methyl 6-cyano-3-methylpyridine-2-carboxylate has a molecular weight of 176.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 121304579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).