1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate

C13H16N2O2 — CID 91662318

IUPAC1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate
SMILESCCc1cnccc1C(=O)OC(CC)CC#N
InChIInChI=1S/C13H16N2O2/c1-3-10-9-15-8-6-12(10)13(16)17-11(4-2)5-7-14/h6,8-9,11H,3-5H2,1-2H3
InChIKeyMPEKGDYLXYMRFB-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.49
Rot. Bonds5

About 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate

1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate (PubChem CID 91662318) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate.

Molecular Properties

Compound Name1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate
PubChem CID91662318
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate
SMILESCCc1cnccc1C(=O)OC(CC)CC#N
InChIInChI=1S/C13H16N2O2/c1-3-10-9-15-8-6-12(10)13(16)17-11(4-2)5-7-14/h6,8-9,11H,3-5H2,1-2H3
InChIKeyMPEKGDYLXYMRFB-UHFFFAOYSA-N
XLogP2.49
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate?
The IUPAC name of 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate (CID 91662318) is 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate.
What is the SMILES notation for 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate?
The canonical SMILES for 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate is CCc1cnccc1C(=O)OC(CC)CC#N.
What is the InChIKey of 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate?
The InChIKey is MPEKGDYLXYMRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-10-9-15-8-6-12(10)13(16)17-11(4-2)5-7-14/h6,8-9,11H,3-5H2,1-2H3.
What are the key properties of 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate?
1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate is sourced from PubChem (CID 91662318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).