6,6-dichloro-1H-pyridine-3-carboxylic acid

C6H5Cl2NO2 — CID 151099471

IUPAC6,6-dichloro-1H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CNC(Cl)(Cl)C=C1
InChIInChI=1S/C6H5Cl2NO2/c7-6(8)2-1-4(3-9-6)5(10)11/h1-3,9H,(H,10,11)
InChIKeyMNUWYQFTWQFUMX-UHFFFAOYSA-N
MW194.02 g/mol
LogP1.25
Rot. Bonds1

About 6,6-dichloro-1H-pyridine-3-carboxylic acid

6,6-dichloro-1H-pyridine-3-carboxylic acid (PubChem CID 151099471) has the molecular formula C6H5Cl2NO2 and a molecular weight of 194.02 g/mol. Its IUPAC name is 6,6-dichloro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6,6-dichloro-1H-pyridine-3-carboxylic acid
PubChem CID151099471
Molecular FormulaC6H5Cl2NO2
Molecular Weight194.02 g/mol
Exact Mass192.97
IUPAC Name6,6-dichloro-1H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CNC(Cl)(Cl)C=C1
InChIInChI=1S/C6H5Cl2NO2/c7-6(8)2-1-4(3-9-6)5(10)11/h1-3,9H,(H,10,11)
InChIKeyMNUWYQFTWQFUMX-UHFFFAOYSA-N
XLogP1.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.02
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetohydrazide;6-(2,5-dioxopyrrolidin-1-yl)-6-hydrazinyl-1H-pyridine-3-carboxylic acid
CID 175205063
2-hydroxy-1,2-dihydropyridine-5-carboxylic acid
CID 74892803
1H-azepine-3-carboxylic acid;hydroiodide
CID 139782631
5-bromo-2-fluoro-1H-pyridine-2-carboxylic acid
CID 174590021
(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 118917157
4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
CID 89438533
2-(2,6-dimethylmorpholin-4-yl)-2-methyl-1H-pyrimidine-5-carboxylic acid
CID 118163922
1-methyl-2H-1,2-thiazole-4-carboxylic acid
CID 88768012
2-tert-butyl-2,6-dichloro-1H-pyridine-4-carboxylic acid
CID 68818212
ethyl 2,5-dichloro-1H-pyridine-2-carboxylate
CID 176909798
2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid
CID 154024008
2-chloro-1H-pyridine-2-carbonyl chloride
CID 87872772

Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6,6-dichloro-1H-pyridine-3-carboxylic acid (CID 151099471) is 6,6-dichloro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6,6-dichloro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6,6-dichloro-1H-pyridine-3-carboxylic acid is O=C(O)C1=CNC(Cl)(Cl)C=C1.
What is the InChIKey of 6,6-dichloro-1H-pyridine-3-carboxylic acid?
The InChIKey is MNUWYQFTWQFUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO2/c7-6(8)2-1-4(3-9-6)5(10)11/h1-3,9H,(H,10,11).
What are the key properties of 6,6-dichloro-1H-pyridine-3-carboxylic acid?
6,6-dichloro-1H-pyridine-3-carboxylic acid has a molecular weight of 194.02 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichloro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 151099471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).