ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate

C11H12ClNO4 — CID 88921815

IUPACethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(Cl)cc1OC
InChIInChI=1S/C11H12ClNO4/c1-3-17-11(15)4-8(14)7-6-13-10(12)5-9(7)16-2/h5-6H,3-4H2,1-2H3
InChIKeyILCXZIUUZOFSBK-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.88
Rot. Bonds5

About ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate

ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate (PubChem CID 88921815) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
PubChem CID88921815
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Nameethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(Cl)cc1OC
InChIInChI=1S/C11H12ClNO4/c1-3-17-11(15)4-8(14)7-6-13-10(12)5-9(7)16-2/h5-6H,3-4H2,1-2H3
InChIKeyILCXZIUUZOFSBK-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-4-methoxy-3-pyridinyl)-2-hydroxyethanone
CID 130729609
2-chloro-5-(1-ethoxyethenyl)-4-methoxypyridine
CID 145142821
6-chloro-4-methoxypyridine-3-carboxamide
CID 56773831
ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate
CID 170986768
6-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 172609966
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate
CID 131852523
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
CID 158306451
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate (CID 88921815) is ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cnc(Cl)cc1OC.
What is the InChIKey of ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate?
The InChIKey is ILCXZIUUZOFSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-3-17-11(15)4-8(14)7-6-13-10(12)5-9(7)16-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate?
ethyl 3-(6-chloro-4-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-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 88921815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).