diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate

C12H13Cl2NO4 — CID 153378550

IUPACdiethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(Cl)nc1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-3-18-11(16)9(12(17)19-4-2)7-5-6-8(13)15-10(7)14/h5-6,9H,3-4H2,1-2H3
InChIKeyPEBDBWDKRYUPDI-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.60
Rot. Bonds5

About diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate

diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate (PubChem CID 153378550) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
PubChem CID153378550
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Namediethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(Cl)nc1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-3-18-11(16)9(12(17)19-4-2)7-5-6-8(13)15-10(7)14/h5-6,9H,3-4H2,1-2H3
InChIKeyPEBDBWDKRYUPDI-UHFFFAOYSA-N
XLogP2.60
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.60
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'}

Analyze diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-amino-3-(2,6-dichloro-3-pyridinyl)propanoate
CID 171223154
diethyl 2-(3,6-dichloro-2-pyridinyl)propanedioate
CID 163388878
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
ethyl (3R)-3-amino-3-(2,6-dichloro-3-pyridinyl)-2,2-difluoropropanoate
CID 171240861
diethyl 2-(6-chloro-2-pyridinyl)propanedioate
CID 121003668
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid
CID 171866522
(1S)-1-(2,6-dichloro-3-pyridinyl)propan-1-amine;hydrochloride
CID 171223124
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
ethyl 3-(3-amino-6-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865756
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate?
The IUPAC name of diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate (CID 153378550) is diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate.
What is the SMILES notation for diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate?
The canonical SMILES for diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(Cl)nc1Cl.
What is the InChIKey of diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate?
The InChIKey is PEBDBWDKRYUPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-3-18-11(16)9(12(17)19-4-2)7-5-6-8(13)15-10(7)14/h5-6,9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate?
diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate has a molecular weight of 306.15 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate is sourced from PubChem (CID 153378550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).