3-chloro-3H-pyridin-6-one

C5H4ClNO — CID 75584863

IUPAC3-chloro-3H-pyridin-6-one
SMILESO=C1C=CC(Cl)C=N1
InChIInChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-4H
InChIKeyFIXJBLAPUNGMQW-UHFFFAOYSA-N
MW129.55 g/mol
LogP0.76
Rot. Bonds

About 3-chloro-3H-pyridin-6-one

3-chloro-3H-pyridin-6-one (PubChem CID 75584863) has the molecular formula C5H4ClNO and a molecular weight of 129.55 g/mol. Its IUPAC name is 3-chloro-3H-pyridin-6-one.

Molecular Properties

Compound Name3-chloro-3H-pyridin-6-one
PubChem CID75584863
Molecular FormulaC5H4ClNO
Molecular Weight129.55 g/mol
Exact Mass129.00
IUPAC Name3-chloro-3H-pyridin-6-one
SMILESO=C1C=CC(Cl)C=N1
InChIInChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-4H
InChIKeyFIXJBLAPUNGMQW-UHFFFAOYSA-N
XLogP0.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.55
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-3H-pyridin-6-one?
The IUPAC name of 3-chloro-3H-pyridin-6-one (CID 75584863) is 3-chloro-3H-pyridin-6-one.
What is the SMILES notation for 3-chloro-3H-pyridin-6-one?
The canonical SMILES for 3-chloro-3H-pyridin-6-one is O=C1C=CC(Cl)C=N1.
What is the InChIKey of 3-chloro-3H-pyridin-6-one?
The InChIKey is FIXJBLAPUNGMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-4H.
What are the key properties of 3-chloro-3H-pyridin-6-one?
3-chloro-3H-pyridin-6-one has a molecular weight of 129.55 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3H-pyridin-6-one is sourced from PubChem (CID 75584863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).