ethyl 3-(4-cyano-2-pyridinyl)propanoate

C11H12N2O2 — CID 67528036

IUPACethyl 3-(4-cyano-2-pyridinyl)propanoate
SMILESCCOC(=O)CCc1cc(C#N)ccn1
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)4-3-10-7-9(8-12)5-6-13-10/h5-7H,2-4H2,1H3
InChIKeyRMICDSIDYKASGS-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.45
Rot. Bonds4

About ethyl 3-(4-cyano-2-pyridinyl)propanoate

ethyl 3-(4-cyano-2-pyridinyl)propanoate (PubChem CID 67528036) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 3-(4-cyano-2-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-cyano-2-pyridinyl)propanoate
PubChem CID67528036
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Nameethyl 3-(4-cyano-2-pyridinyl)propanoate
SMILESCCOC(=O)CCc1cc(C#N)ccn1
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)4-3-10-7-9(8-12)5-6-13-10/h5-7H,2-4H2,1H3
InChIKeyRMICDSIDYKASGS-UHFFFAOYSA-N
XLogP1.45
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylbut-3-enyl)pyridine-4-carbonitrile
CID 10654779
ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
CID 59214280
2-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]pyridine-4-carbonitrile
CID 139407498
N-[(4-cyano-2-pyridinyl)methyl]-N-methylacetamide
CID 178152271
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
CID 58077318
2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile
CID 157147988
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
ethyl 3-(3-cyano-5-methoxyphenoxy)propanoate
CID 103566190
ethyl 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969
ethyl 3-(1-methyl-5-pyridin-2-ylpyrazol-3-yl)propanoate
CID 167062778
ethyl (E)-4-[(4-cyano-2-pyridinyl)amino]-2-methylbut-2-enoate
CID 149061804
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyano-2-pyridinyl)propanoate?
The IUPAC name of ethyl 3-(4-cyano-2-pyridinyl)propanoate (CID 67528036) is ethyl 3-(4-cyano-2-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-(4-cyano-2-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-(4-cyano-2-pyridinyl)propanoate is CCOC(=O)CCc1cc(C#N)ccn1.
What is the InChIKey of ethyl 3-(4-cyano-2-pyridinyl)propanoate?
The InChIKey is RMICDSIDYKASGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-15-11(14)4-3-10-7-9(8-12)5-6-13-10/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 3-(4-cyano-2-pyridinyl)propanoate?
ethyl 3-(4-cyano-2-pyridinyl)propanoate has a molecular weight of 204.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyano-2-pyridinyl)propanoate is sourced from PubChem (CID 67528036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).