ethyl 2-(4H-pyridin-1-yl)acetate

C9H13NO2 — CID 58230626

IUPACethyl 2-(4H-pyridin-1-yl)acetate
SMILESCCOC(=O)CN1C=CCC=C1
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyJPWCGMXDVPSNKQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.28
Rot. Bonds3

About ethyl 2-(4H-pyridin-1-yl)acetate

ethyl 2-(4H-pyridin-1-yl)acetate (PubChem CID 58230626) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 2-(4H-pyridin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4H-pyridin-1-yl)acetate
PubChem CID58230626
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 2-(4H-pyridin-1-yl)acetate
SMILESCCOC(=O)CN1C=CCC=C1
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyJPWCGMXDVPSNKQ-UHFFFAOYSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4H-pyridin-1-yl)acetate?
The IUPAC name of ethyl 2-(4H-pyridin-1-yl)acetate (CID 58230626) is ethyl 2-(4H-pyridin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4H-pyridin-1-yl)acetate?
The canonical SMILES for ethyl 2-(4H-pyridin-1-yl)acetate is CCOC(=O)CN1C=CCC=C1.
What is the InChIKey of ethyl 2-(4H-pyridin-1-yl)acetate?
The InChIKey is JPWCGMXDVPSNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of ethyl 2-(4H-pyridin-1-yl)acetate?
ethyl 2-(4H-pyridin-1-yl)acetate has a molecular weight of 167.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4H-pyridin-1-yl)acetate is sourced from PubChem (CID 58230626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).