5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid

C9H8ClNO4 — CID 19010337

IUPAC5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCCl)cnc1C(=O)O
InChIInChI=1S/C9H8ClNO4/c10-2-1-5-3-6(8(12)13)7(9(14)15)11-4-5/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChIKeyKTUVCTRXARADCT-UHFFFAOYSA-N
MW229.62 g/mol
LogP1.26
Rot. Bonds4

About 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid

5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid (PubChem CID 19010337) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid
PubChem CID19010337
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCCl)cnc1C(=O)O
InChIInChI=1S/C9H8ClNO4/c10-2-1-5-3-6(8(12)13)7(9(14)15)11-4-5/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChIKeyKTUVCTRXARADCT-UHFFFAOYSA-N
XLogP1.26
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-aminoethylsulfanyl)ethyl]pyridine-2,3-dicarboxylic acid
CID 121267301
5-(propoxymethyl)pyridine-2,3-dicarboxylic acid
CID 19808277
5-(1H-pyridazin-2-ylmethyl)pyridine-2,3-dicarboxylic acid;hydrobromide
CID 174300886
2-acetyl-5-ethylpyridine-3-carboxylic acid
CID 19902850
5-aminopyridine-2,3-dicarboxylic acid
CID 71695342
3-ethylpyridine;5-ethylpyridine-2,3-dicarboxylic acid
CID 158792112
2-methoxycarbonyl-5-(methoxymethyl)pyridine-3-carboxylic acid
CID 67683783
5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid
CID 162752173
5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 130098409
3-chloro-5-(iodomethyl)pyridine-2-carboxylic acid
CID 89158028
2-[(2-amino-3-methylbutan-2-yl)carbamoyl]-5-(chloromethyl)pyridine-3-carboxylic acid
CID 134270696
pyridine-2,3,5,6-tetracarboxylic acid
CID 2305107

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid?
The IUPAC name of 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid (CID 19010337) is 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid?
The canonical SMILES for 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid is O=C(O)c1cc(CCCl)cnc1C(=O)O.
What is the InChIKey of 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid?
The InChIKey is KTUVCTRXARADCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c10-2-1-5-3-6(8(12)13)7(9(14)15)11-4-5/h3-4H,1-2H2,(H,12,13)(H,14,15).
What are the key properties of 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid?
5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid has a molecular weight of 229.62 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)pyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 19010337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).