diethyl 2-chloropyridine-3,4-dicarboxylate

C11H12ClNO4 — CID 86639619

IUPACdiethyl 2-chloropyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1ccnc(Cl)c1C(=O)OCC
InChIInChI=1S/C11H12ClNO4/c1-3-16-10(14)7-5-6-13-9(12)8(7)11(15)17-4-2/h5-6H,3-4H2,1-2H3
InChIKeyVMMVYANEBFPIHV-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.09
Rot. Bonds4

About diethyl 2-chloropyridine-3,4-dicarboxylate

diethyl 2-chloropyridine-3,4-dicarboxylate (PubChem CID 86639619) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is diethyl 2-chloropyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-chloropyridine-3,4-dicarboxylate
PubChem CID86639619
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namediethyl 2-chloropyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1ccnc(Cl)c1C(=O)OCC
InChIInChI=1S/C11H12ClNO4/c1-3-16-10(14)7-5-6-13-9(12)8(7)11(15)17-4-2/h5-6H,3-4H2,1-2H3
InChIKeyVMMVYANEBFPIHV-UHFFFAOYSA-N
XLogP2.09
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-chloropyridine-3,4-dicarboxylate 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 4-benzoyl-2-chloropyridine-3-carboxylate
CID 15850395
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
CID 46317836
ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate
CID 167658682
ethyl 4-chloro-2-formylpyridine-3-carboxylate
CID 86683157
diethyl 2-pyridin-2-ylpyridine-3,4-dicarboxylate;ruthenium
CID 174651960
ethyl 3-chloro-2-cyclopropylpyridine-4-carboxylate
CID 71239170
ethyl 2-chloro-4-[4-tri(propan-2-yl)silyloxyphenyl]pyridine-3-carboxylate
CID 102590449
ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate
CID 59589379
butyl 4-butoxy-2-chloropyridine-3-carboxylate
CID 122551404
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
diethyl 5-amino-3-[(2-chloropyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7867548

Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloropyridine-3,4-dicarboxylate?
The IUPAC name of diethyl 2-chloropyridine-3,4-dicarboxylate (CID 86639619) is diethyl 2-chloropyridine-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-chloropyridine-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-chloropyridine-3,4-dicarboxylate is CCOC(=O)c1ccnc(Cl)c1C(=O)OCC.
What is the InChIKey of diethyl 2-chloropyridine-3,4-dicarboxylate?
The InChIKey is VMMVYANEBFPIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-3-16-10(14)7-5-6-13-9(12)8(7)11(15)17-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 2-chloropyridine-3,4-dicarboxylate?
diethyl 2-chloropyridine-3,4-dicarboxylate has a molecular weight of 257.67 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloropyridine-3,4-dicarboxylate is sourced from PubChem (CID 86639619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).