ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate

C11H12ClNO4 — CID 170986768

IUPACethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Cl)cnc1OC
InChIInChI=1S/C11H12ClNO4/c1-3-17-10(15)5-9(14)8-4-7(12)6-13-11(8)16-2/h4,6H,3,5H2,1-2H3
InChIKeyCBDDTHLYUBISPM-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.88
Rot. Bonds5

About ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate

ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate (PubChem CID 170986768) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate
PubChem CID170986768
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Nameethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Cl)cnc1OC
InChIInChI=1S/C11H12ClNO4/c1-3-17-10(15)5-9(14)8-4-7(12)6-13-11(8)16-2/h4,6H,3,5H2,1-2H3
InChIKeyCBDDTHLYUBISPM-UHFFFAOYSA-N
XLogP1.88
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
CID 88921815
1-(5-amino-2-methoxy-3-pyridinyl)propan-1-one
CID 174731306
diethyl 5-chloropyridine-2,3-dicarboxylate
CID 14097638
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617
ethyl 2-[(3,5-dichloro-2-pyridinyl)amino]acetate
CID 60811106
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate
CID 131852523
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
5-chloro-3-ethoxy-2-methoxypyridine
CID 53217397
methyl 3-(5-chloro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479054
5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 131431578
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate (CID 170986768) is ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(Cl)cnc1OC.
What is the InChIKey of ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate?
The InChIKey is CBDDTHLYUBISPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-3-17-10(15)5-9(14)8-4-7(12)6-13-11(8)16-2/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate?
ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate has a molecular weight of 257.67 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 170986768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).