6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride

C6H9Cl2NO3 — CID 54723380

IUPAC6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride
SMILESCc1c(O)cc(=O)[nH]c1Cl.Cl.O
InChIInChI=1S/C6H6ClNO2.ClH.H2O/c1-3-4(9)2-5(10)8-6(3)7;;/h2H,1H3,(H2,8,9,10);1H;1H2
InChIKeyCQTQZVSJYQVNDJ-UHFFFAOYSA-N
MW214.05 g/mol
LogP0.64
Rot. Bonds

About 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride

6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride (PubChem CID 54723380) has the molecular formula C6H9Cl2NO3 and a molecular weight of 214.05 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride.

Molecular Properties

Compound Name6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride
PubChem CID54723380
Molecular FormulaC6H9Cl2NO3
Molecular Weight214.05 g/mol
Exact Mass213.00
IUPAC Name6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride
SMILESCc1c(O)cc(=O)[nH]c1Cl.Cl.O
InChIInChI=1S/C6H6ClNO2.ClH.H2O/c1-3-4(9)2-5(10)8-6(3)7;;/h2H,1H3,(H2,8,9,10);1H;1H2
InChIKeyCQTQZVSJYQVNDJ-UHFFFAOYSA-N
XLogP0.64
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride?
The IUPAC name of 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride (CID 54723380) is 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride.
What is the SMILES notation for 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride?
The canonical SMILES for 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride is Cc1c(O)cc(=O)[nH]c1Cl.Cl.O.
What is the InChIKey of 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride?
The InChIKey is CQTQZVSJYQVNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2.ClH.H2O/c1-3-4(9)2-5(10)8-6(3)7;;/h2H,1H3,(H2,8,9,10);1H;1H2.
What are the key properties of 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride?
6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride has a molecular weight of 214.05 g/mol, XLogP of 0.64, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-5-methyl-1H-pyridin-2-one;hydrate;hydrochloride is sourced from PubChem (CID 54723380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).