ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate

C10H10ClNO3 — CID 53404617

IUPACethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C10H10ClNO3/c1-2-15-10(14)6-9(13)8-5-7(11)3-4-12-8/h3-5H,2,6H2,1H3
InChIKeyZIZZXDMKZGRVOJ-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.87
Rot. Bonds4

About ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate

ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate (PubChem CID 53404617) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
PubChem CID53404617
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Nameethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Cl)ccn1
InChIInChI=1S/C10H10ClNO3/c1-2-15-10(14)6-9(13)8-5-7(11)3-4-12-8/h3-5H,2,6H2,1H3
InChIKeyZIZZXDMKZGRVOJ-UHFFFAOYSA-N
XLogP1.87
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloro-2-pyridinyl)-3-sulfanylidenebutanoate
CID 159536334
ethyl 2-[(4-chloro-2-pyridinyl)sulfanyl]acetate
CID 71304250
4-chloropyridine-2-carboxylic acid;ethanol;ethyl N-(4-chloro-2-pyridinyl)carbamate
CID 157211318
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
4-chloro-N'-(3,4,5-triethoxybenzoyl)pyridine-2-carbohydrazide
CID 34976901
ethyl 4-[(4-chloropyridine-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877985
ethyl 3-oxo-3-pyridazin-3-ylpropanoate
CID 21327997
1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one
CID 155205393
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
4-chloro-N-(2,2-dimethylbutyl)pyridine-2-carboxamide
CID 103461085
ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
CID 169291384
(4-chloropyridine-2-carbonyl)carbamic acid
CID 174620541

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate (CID 53404617) is ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(Cl)ccn1.
What is the InChIKey of ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate?
The InChIKey is ZIZZXDMKZGRVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-2-15-10(14)6-9(13)8-5-7(11)3-4-12-8/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate?
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate has a molecular weight of 227.65 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 53404617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).