3,3-dichloro-2H-pyridine-5-carboxylic acid

C6H5Cl2NO2 — CID 67556306

IUPAC3,3-dichloro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CC(Cl)(Cl)CN=C1
InChIInChI=1S/C6H5Cl2NO2/c7-6(8)1-4(5(10)11)2-9-3-6/h1-2H,3H2,(H,10,11)
InChIKeyQRYWWLVCAAWUAP-UHFFFAOYSA-N
MW194.02 g/mol
LogP1.26
Rot. Bonds1

About 3,3-dichloro-2H-pyridine-5-carboxylic acid

3,3-dichloro-2H-pyridine-5-carboxylic acid (PubChem CID 67556306) has the molecular formula C6H5Cl2NO2 and a molecular weight of 194.02 g/mol. Its IUPAC name is 3,3-dichloro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3,3-dichloro-2H-pyridine-5-carboxylic acid
PubChem CID67556306
Molecular FormulaC6H5Cl2NO2
Molecular Weight194.02 g/mol
Exact Mass192.97
IUPAC Name3,3-dichloro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CC(Cl)(Cl)CN=C1
InChIInChI=1S/C6H5Cl2NO2/c7-6(8)1-4(5(10)11)2-9-3-6/h1-2H,3H2,(H,10,11)
InChIKeyQRYWWLVCAAWUAP-UHFFFAOYSA-N
XLogP1.26
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.02
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 3,3-dichloro-2H-pyridine-5-carboxylic acid (CID 67556306) is 3,3-dichloro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 3,3-dichloro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 3,3-dichloro-2H-pyridine-5-carboxylic acid is O=C(O)C1=CC(Cl)(Cl)CN=C1.
What is the InChIKey of 3,3-dichloro-2H-pyridine-5-carboxylic acid?
The InChIKey is QRYWWLVCAAWUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO2/c7-6(8)1-4(5(10)11)2-9-3-6/h1-2H,3H2,(H,10,11).
What are the key properties of 3,3-dichloro-2H-pyridine-5-carboxylic acid?
3,3-dichloro-2H-pyridine-5-carboxylic acid has a molecular weight of 194.02 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 67556306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).