bis(chloromethyl) pyridine-2,3-dicarboxylate

C9H7Cl2NO4 — CID 139369418

IUPACbis(chloromethyl) pyridine-2,3-dicarboxylate
SMILESO=C(OCCl)c1cccnc1C(=O)OCCl
InChIInChI=1S/C9H7Cl2NO4/c10-4-15-8(13)6-2-1-3-12-7(6)9(14)16-5-11/h1-3H,4-5H2
InChIKeyRDXRYAOXBUWGLL-UHFFFAOYSA-N
MW264.06 g/mol
LogP1.79
Rot. Bonds4

About bis(chloromethyl) pyridine-2,3-dicarboxylate

bis(chloromethyl) pyridine-2,3-dicarboxylate (PubChem CID 139369418) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is bis(chloromethyl) pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(chloromethyl) pyridine-2,3-dicarboxylate
PubChem CID139369418
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Namebis(chloromethyl) pyridine-2,3-dicarboxylate
SMILESO=C(OCCl)c1cccnc1C(=O)OCCl
InChIInChI=1S/C9H7Cl2NO4/c10-4-15-8(13)6-2-1-3-12-7(6)9(14)16-5-11/h1-3H,4-5H2
InChIKeyRDXRYAOXBUWGLL-UHFFFAOYSA-N
XLogP1.79
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bis(chloromethyl) pyridine-2,3-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

bis(prop-2-enyl) pyridine-2,3-dicarboxylate
CID 18947519
chloromethyl 2-(chloromethoxy)benzoate
CID 57156721
dipropan-2-yl pyridine-2,3-dicarboxylate
CID 14745930
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
ethyl 2-carbonazidoylpyridine-3-carboxylate
CID 12628625
bis(propylideneamino) pyridine-2,3-dicarboxylate
CID 90890648
ethyl 3-aminopyridine-2-carboxylate
CID 565054
ethyl 2-chloroselanylpyridine-3-carboxylate
CID 145320288
methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide
CID 173079683
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
propyl 3-hydroxypyridine-2-carboxylate
CID 60923594
ethane;ethyl 3-aminopyridine-2-carboxylate
CID 143635646

Frequently Asked Questions

What is the IUPAC name of bis(chloromethyl) pyridine-2,3-dicarboxylate?
The IUPAC name of bis(chloromethyl) pyridine-2,3-dicarboxylate (CID 139369418) is bis(chloromethyl) pyridine-2,3-dicarboxylate.
What is the SMILES notation for bis(chloromethyl) pyridine-2,3-dicarboxylate?
The canonical SMILES for bis(chloromethyl) pyridine-2,3-dicarboxylate is O=C(OCCl)c1cccnc1C(=O)OCCl.
What is the InChIKey of bis(chloromethyl) pyridine-2,3-dicarboxylate?
The InChIKey is RDXRYAOXBUWGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c10-4-15-8(13)6-2-1-3-12-7(6)9(14)16-5-11/h1-3H,4-5H2.
What are the key properties of bis(chloromethyl) pyridine-2,3-dicarboxylate?
bis(chloromethyl) pyridine-2,3-dicarboxylate has a molecular weight of 264.06 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chloromethyl) pyridine-2,3-dicarboxylate is sourced from PubChem (CID 139369418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).