ethyl 2-(1,2-dihydropyridin-2-yl)acetate

C9H13NO2 — CID 143834180

IUPACethyl 2-(1,2-dihydropyridin-2-yl)acetate
SMILESCCOC(=O)CC1C=CC=CN1
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-6,8,10H,2,7H2,1H3
InChIKeyWUSWDKJUNDTFFU-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.98
Rot. Bonds3

About ethyl 2-(1,2-dihydropyridin-2-yl)acetate

ethyl 2-(1,2-dihydropyridin-2-yl)acetate (PubChem CID 143834180) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 2-(1,2-dihydropyridin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,2-dihydropyridin-2-yl)acetate
PubChem CID143834180
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 2-(1,2-dihydropyridin-2-yl)acetate
SMILESCCOC(=O)CC1C=CC=CN1
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-6,8,10H,2,7H2,1H3
InChIKeyWUSWDKJUNDTFFU-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-dihydropyridin-2-yl)acetate?
The IUPAC name of ethyl 2-(1,2-dihydropyridin-2-yl)acetate (CID 143834180) is ethyl 2-(1,2-dihydropyridin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1,2-dihydropyridin-2-yl)acetate?
The canonical SMILES for ethyl 2-(1,2-dihydropyridin-2-yl)acetate is CCOC(=O)CC1C=CC=CN1.
What is the InChIKey of ethyl 2-(1,2-dihydropyridin-2-yl)acetate?
The InChIKey is WUSWDKJUNDTFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-6,8,10H,2,7H2,1H3.
What are the key properties of ethyl 2-(1,2-dihydropyridin-2-yl)acetate?
ethyl 2-(1,2-dihydropyridin-2-yl)acetate has a molecular weight of 167.21 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-dihydropyridin-2-yl)acetate is sourced from PubChem (CID 143834180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).