ethyl 2-cyano-4-pyridin-2-ylbutanoate

C12H14N2O2 — CID 14942477

IUPACethyl 2-cyano-4-pyridin-2-ylbutanoate
SMILESCCOC(=O)C(C#N)CCc1ccccn1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)10(9-13)6-7-11-5-3-4-8-14-11/h3-5,8,10H,2,6-7H2,1H3
InChIKeyUXWCIJQOJDWSFF-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-cyano-4-pyridin-2-ylbutanoate

ethyl 2-cyano-4-pyridin-2-ylbutanoate (PubChem CID 14942477) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl 2-cyano-4-pyridin-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-pyridin-2-ylbutanoate
PubChem CID14942477
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl 2-cyano-4-pyridin-2-ylbutanoate
SMILESCCOC(=O)C(C#N)CCc1ccccn1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)10(9-13)6-7-11-5-3-4-8-14-11/h3-5,8,10H,2,6-7H2,1H3
InChIKeyUXWCIJQOJDWSFF-UHFFFAOYSA-N
XLogP1.72
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
(2S)-4-pyridin-2-ylbutan-2-amine
CID 22831528
1-ethoxy-4-pyridin-2-ylbutan-2-amine
CID 105165178
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
ethyl 3-(2-pyridin-2-ylethoxy)butanoate
CID 115001946
ethyl 3,3-dimethyl-2-(2-pyridin-2-ylethylcarbamoyl)butanoate
CID 116537643
2-amino-4-pyridin-2-ylbutanamide
CID 64990711
bis(pyridin-2-ylmethyl) (2R,3R)-2,3-dipropylbutanedioate
CID 102384709
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
CID 102384710
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate
CID 98041403
acetic acid;2-propylpyridine;hydrobromide
CID 70094168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-pyridin-2-ylbutanoate?
The IUPAC name of ethyl 2-cyano-4-pyridin-2-ylbutanoate (CID 14942477) is ethyl 2-cyano-4-pyridin-2-ylbutanoate.
What is the SMILES notation for ethyl 2-cyano-4-pyridin-2-ylbutanoate?
The canonical SMILES for ethyl 2-cyano-4-pyridin-2-ylbutanoate is CCOC(=O)C(C#N)CCc1ccccn1.
What is the InChIKey of ethyl 2-cyano-4-pyridin-2-ylbutanoate?
The InChIKey is UXWCIJQOJDWSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-16-12(15)10(9-13)6-7-11-5-3-4-8-14-11/h3-5,8,10H,2,6-7H2,1H3.
What are the key properties of ethyl 2-cyano-4-pyridin-2-ylbutanoate?
ethyl 2-cyano-4-pyridin-2-ylbutanoate has a molecular weight of 218.26 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-pyridin-2-ylbutanoate is sourced from PubChem (CID 14942477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).