6-chloro-2,5-dihydropyridine-3-carboxylic acid

C6H6ClNO2 — CID 54195372

IUPAC6-chloro-2,5-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CCC(Cl)=NC1
InChIInChI=1S/C6H6ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1H,2-3H2,(H,9,10)
InChIKeyPLKRAIAVUOGSDD-UHFFFAOYSA-N
MW159.57 g/mol
LogP1.04
Rot. Bonds1

About 6-chloro-2,5-dihydropyridine-3-carboxylic acid

6-chloro-2,5-dihydropyridine-3-carboxylic acid (PubChem CID 54195372) has the molecular formula C6H6ClNO2 and a molecular weight of 159.57 g/mol. Its IUPAC name is 6-chloro-2,5-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2,5-dihydropyridine-3-carboxylic acid
PubChem CID54195372
Molecular FormulaC6H6ClNO2
Molecular Weight159.57 g/mol
Exact Mass159.01
IUPAC Name6-chloro-2,5-dihydropyridine-3-carboxylic acid
SMILESO=C(O)C1=CCC(Cl)=NC1
InChIInChI=1S/C6H6ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1H,2-3H2,(H,9,10)
InChIKeyPLKRAIAVUOGSDD-UHFFFAOYSA-N
XLogP1.04
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.57
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,5-dihydropyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2,5-dihydropyridine-3-carboxylic acid (CID 54195372) is 6-chloro-2,5-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2,5-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2,5-dihydropyridine-3-carboxylic acid is O=C(O)C1=CCC(Cl)=NC1.
What is the InChIKey of 6-chloro-2,5-dihydropyridine-3-carboxylic acid?
The InChIKey is PLKRAIAVUOGSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1H,2-3H2,(H,9,10).
What are the key properties of 6-chloro-2,5-dihydropyridine-3-carboxylic acid?
6-chloro-2,5-dihydropyridine-3-carboxylic acid has a molecular weight of 159.57 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,5-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54195372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).