ethyl 3-(2-chloro-3-pyridinyl)propanoate

C10H12ClNO2 — CID 23157117

IUPACethyl 3-(2-chloro-3-pyridinyl)propanoate
SMILESCCOC(=O)CCc1cccnc1Cl
InChIInChI=1S/C10H12ClNO2/c1-2-14-9(13)6-5-8-4-3-7-12-10(8)11/h3-4,7H,2,5-6H2,1H3
InChIKeyKQOZEGIHVNZLRC-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.23
Rot. Bonds4

About ethyl 3-(2-chloro-3-pyridinyl)propanoate

ethyl 3-(2-chloro-3-pyridinyl)propanoate (PubChem CID 23157117) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)propanoate
PubChem CID23157117
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)propanoate
SMILESCCOC(=O)CCc1cccnc1Cl
InChIInChI=1S/C10H12ClNO2/c1-2-14-9(13)6-5-8-4-3-7-12-10(8)11/h3-4,7H,2,5-6H2,1H3
InChIKeyKQOZEGIHVNZLRC-UHFFFAOYSA-N
XLogP2.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)propanoate?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)propanoate (CID 23157117) is ethyl 3-(2-chloro-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)propanoate is CCOC(=O)CCc1cccnc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)propanoate?
The InChIKey is KQOZEGIHVNZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-14-9(13)6-5-8-4-3-7-12-10(8)11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)propanoate?
ethyl 3-(2-chloro-3-pyridinyl)propanoate has a molecular weight of 213.66 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)propanoate is sourced from PubChem (CID 23157117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).