ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate

C11H12N2O2 — CID 68506612

IUPACethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C)cc(C#N)c1C
InChIInChI=1S/C11H12N2O2/c1-4-15-11(14)10-8(3)9(6-12)5-7(2)13-10/h5H,4H2,1-3H3
InChIKeyXSJMFDAHLWPKQJ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.75
Rot. Bonds2

About ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate

ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate (PubChem CID 68506612) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate
PubChem CID68506612
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Nameethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C)cc(C#N)c1C
InChIInChI=1S/C11H12N2O2/c1-4-15-11(14)10-8(3)9(6-12)5-7(2)13-10/h5H,4H2,1-3H3
InChIKeyXSJMFDAHLWPKQJ-UHFFFAOYSA-N
XLogP1.75
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 3-cyano-5-methoxypyridine-2-carboxylate
CID 133097457
ethyl 5-(aminomethyl)-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134686538
ethyl 6-amino-3-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096435
ethyl 3-cyano-6-cyclopropylpyridine-2-carboxylate
CID 50853263
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218
ethyl 5-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131612895
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 133107301

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate (CID 68506612) is ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate is CCOC(=O)c1nc(C)cc(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate?
The InChIKey is XSJMFDAHLWPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-4-15-11(14)10-8(3)9(6-12)5-7(2)13-10/h5H,4H2,1-3H3.
What are the key properties of ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate?
ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate has a molecular weight of 204.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3,6-dimethylpyridine-2-carboxylate is sourced from PubChem (CID 68506612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).