pyridin-2-ylmethyl 2-cyanoacetate

C9H8N2O2 — CID 135348662

IUPACpyridin-2-ylmethyl 2-cyanoacetate
SMILESN#CCC(=O)OCc1ccccn1
InChIInChI=1S/C9H8N2O2/c10-5-4-9(12)13-7-8-3-1-2-6-11-8/h1-3,6H,4,7H2
InChIKeyKFZDEOWPBJUWLW-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.04
Rot. Bonds3

About pyridin-2-ylmethyl 2-cyanoacetate

pyridin-2-ylmethyl 2-cyanoacetate (PubChem CID 135348662) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-cyanoacetate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-cyanoacetate
PubChem CID135348662
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Namepyridin-2-ylmethyl 2-cyanoacetate
SMILESN#CCC(=O)OCc1ccccn1
InChIInChI=1S/C9H8N2O2/c10-5-4-9(12)13-7-8-3-1-2-6-11-8/h1-3,6H,4,7H2
InChIKeyKFZDEOWPBJUWLW-UHFFFAOYSA-N
XLogP1.04
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-cyanoacetate
CID 560818
pyridin-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61320697
pyridin-2-ylmethyl 3-trimethylsilylpropanoate
CID 11962004
2-cyano-N-(pyridin-2-ylmethyl)acetamide
CID 2799775
pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate
CID 91115950
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
propanamide;pyridin-2-ylmethyl 3-oxobutanoate
CID 175608980
pyridin-2-ylmethyl 2-hydroxybenzoate
CID 43053918
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate
CID 95581106
pyridin-2-ylmethyl 3-naphthalen-2-ylpropanoate
CID 135060944
pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-cyanoacetate?
The IUPAC name of pyridin-2-ylmethyl 2-cyanoacetate (CID 135348662) is pyridin-2-ylmethyl 2-cyanoacetate.
What is the SMILES notation for pyridin-2-ylmethyl 2-cyanoacetate?
The canonical SMILES for pyridin-2-ylmethyl 2-cyanoacetate is N#CCC(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 2-cyanoacetate?
The InChIKey is KFZDEOWPBJUWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-5-4-9(12)13-7-8-3-1-2-6-11-8/h1-3,6H,4,7H2.
What are the key properties of pyridin-2-ylmethyl 2-cyanoacetate?
pyridin-2-ylmethyl 2-cyanoacetate has a molecular weight of 176.17 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-cyanoacetate is sourced from PubChem (CID 135348662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).