4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid

C15H15Cl2NO4 — CID 56638650

IUPAC4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)C(C(=O)O)C(c2cccc(Cl)c2Cl)C1C(=O)O
InChIInChI=1S/C15H15Cl2NO4/c1-6-10(14(19)20)12(11(15(21)22)7(2)18-6)8-4-3-5-9(16)13(8)17/h3-6,10-12H,1-2H3,(H,19,20)(H,21,22)
InChIKeySEBZODCLIHLDFO-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.34
Rot. Bonds3

About 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid

4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid (PubChem CID 56638650) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
PubChem CID56638650
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)C(C(=O)O)C(c2cccc(Cl)c2Cl)C1C(=O)O
InChIInChI=1S/C15H15Cl2NO4/c1-6-10(14(19)20)12(11(15(21)22)7(2)18-6)8-4-3-5-9(16)13(8)17/h3-6,10-12H,1-2H3,(H,19,20)(H,21,22)
InChIKeySEBZODCLIHLDFO-UHFFFAOYSA-N
XLogP3.34
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid (CID 56638650) is 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid is CC1=NC(C)C(C(=O)O)C(c2cccc(Cl)c2Cl)C1C(=O)O.
What is the InChIKey of 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
The InChIKey is SEBZODCLIHLDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO4/c1-6-10(14(19)20)12(11(15(21)22)7(2)18-6)8-4-3-5-9(16)13(8)17/h3-6,10-12H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid has a molecular weight of 344.19 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 56638650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).