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

C15H13Cl2NO5 — CID 57016364

IUPAC4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C=O)C(C(=O)O)C(c2cccc(Cl)c2Cl)C1C(=O)O
InChIInChI=1S/C15H13Cl2NO5/c1-6-10(14(20)21)11(7-3-2-4-8(16)13(7)17)12(15(22)23)9(5-19)18-6/h2-5,9-12H,1H3,(H,20,21)(H,22,23)
InChIKeyVUBORFSTUPZIEP-UHFFFAOYSA-N
MW358.18 g/mol
LogP2.52
Rot. Bonds4

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

4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid (PubChem CID 57016364) has the molecular formula C15H13Cl2NO5 and a molecular weight of 358.18 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
PubChem CID57016364
Molecular FormulaC15H13Cl2NO5
Molecular Weight358.18 g/mol
Exact Mass357.02
IUPAC Name4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C=O)C(C(=O)O)C(c2cccc(Cl)c2Cl)C1C(=O)O
InChIInChI=1S/C15H13Cl2NO5/c1-6-10(14(20)21)11(7-3-2-4-8(16)13(7)17)12(15(22)23)9(5-19)18-6/h2-5,9-12H,1H3,(H,20,21)(H,22,23)
InChIKeyVUBORFSTUPZIEP-UHFFFAOYSA-N
XLogP2.52
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid (CID 57016364) is 4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid is CC1=NC(C=O)C(C(=O)O)C(c2cccc(Cl)c2Cl)C1C(=O)O.
What is the InChIKey of 4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
The InChIKey is VUBORFSTUPZIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO5/c1-6-10(14(20)21)11(7-3-2-4-8(16)13(7)17)12(15(22)23)9(5-19)18-6/h2-5,9-12H,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid has a molecular weight of 358.18 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 57016364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).