propyl 5-cyano-6-methylpyridine-2-carboxylate

C11H12N2O2 — CID 112727103

IUPACpropyl 5-cyano-6-methylpyridine-2-carboxylate
SMILESCCCOC(=O)c1ccc(C#N)c(C)n1
InChIInChI=1S/C11H12N2O2/c1-3-6-15-11(14)10-5-4-9(7-12)8(2)13-10/h4-5H,3,6H2,1-2H3
InChIKeyISMLOGPHKORWOC-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.83
Rot. Bonds3

About propyl 5-cyano-6-methylpyridine-2-carboxylate

propyl 5-cyano-6-methylpyridine-2-carboxylate (PubChem CID 112727103) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is propyl 5-cyano-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-cyano-6-methylpyridine-2-carboxylate
PubChem CID112727103
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namepropyl 5-cyano-6-methylpyridine-2-carboxylate
SMILESCCCOC(=O)c1ccc(C#N)c(C)n1
InChIInChI=1S/C11H12N2O2/c1-3-6-15-11(14)10-5-4-9(7-12)8(2)13-10/h4-5H,3,6H2,1-2H3
InChIKeyISMLOGPHKORWOC-UHFFFAOYSA-N
XLogP1.83
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyano-6-methylpyridine-2-carboxylic acid;ethane
CID 143901939
potassium (5-cyano-6-methylpyridine-2-carbonyl)azanide
CID 171818248
ethyl 2-[(5-cyano-6-methylpyridine-2-carbonyl)-propylamino]acetate
CID 61007860
propyl 3-cyanobenzoate
CID 43389575
ethyl 6-cyano-5-methoxypyridine-2-carboxylate
CID 133097463
2-[[(5-cyano-6-methylpyridine-2-carbonyl)amino]methyl]pentanoic acid
CID 65218862
2-[butan-2-yl-(5-cyano-6-methylpyridine-2-carbonyl)amino]acetic acid
CID 60829216
5-cyano-N-(1-hydroxypentan-3-yl)-6-methylpyridine-2-carboxamide
CID 115767165
methyl 2-[(5-cyano-6-methylpyridine-2-carbonyl)amino]-3-methylbutanoate
CID 43424083
5-cyano-N-[(2R)-1-hydroxypropan-2-yl]-6-methylpyridine-2-carboxamide
CID 79031139
propyl 3,5-dicyano-1H-pyrrole-2-carboxylate
CID 13164334
3-[(5-cyano-6-methylpyridine-2-carbonyl)-ethylamino]butanoic acid
CID 62822089

Frequently Asked Questions

What is the IUPAC name of propyl 5-cyano-6-methylpyridine-2-carboxylate?
The IUPAC name of propyl 5-cyano-6-methylpyridine-2-carboxylate (CID 112727103) is propyl 5-cyano-6-methylpyridine-2-carboxylate.
What is the SMILES notation for propyl 5-cyano-6-methylpyridine-2-carboxylate?
The canonical SMILES for propyl 5-cyano-6-methylpyridine-2-carboxylate is CCCOC(=O)c1ccc(C#N)c(C)n1.
What is the InChIKey of propyl 5-cyano-6-methylpyridine-2-carboxylate?
The InChIKey is ISMLOGPHKORWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-6-15-11(14)10-5-4-9(7-12)8(2)13-10/h4-5H,3,6H2,1-2H3.
What are the key properties of propyl 5-cyano-6-methylpyridine-2-carboxylate?
propyl 5-cyano-6-methylpyridine-2-carboxylate has a molecular weight of 204.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-cyano-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 112727103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).