3-chloro-1H-pyridine-2,4-dione

C5H4ClNO2 — CID 71650938

IUPAC3-chloro-1H-pyridine-2,4-dione
SMILESO=C1C=CNC(=O)C1Cl
InChIInChI=1S/C5H4ClNO2/c6-4-3(8)1-2-7-5(4)9/h1-2,4H,(H,7,9)
InChIKeyBIQAAEIQQKJZFF-UHFFFAOYSA-N
MW145.55 g/mol
LogP-0.19
Rot. Bonds

About 3-chloro-1H-pyridine-2,4-dione

3-chloro-1H-pyridine-2,4-dione (PubChem CID 71650938) has the molecular formula C5H4ClNO2 and a molecular weight of 145.55 g/mol. Its IUPAC name is 3-chloro-1H-pyridine-2,4-dione.

Molecular Properties

Compound Name3-chloro-1H-pyridine-2,4-dione
PubChem CID71650938
Molecular FormulaC5H4ClNO2
Molecular Weight145.55 g/mol
Exact Mass144.99
IUPAC Name3-chloro-1H-pyridine-2,4-dione
SMILESO=C1C=CNC(=O)C1Cl
InChIInChI=1S/C5H4ClNO2/c6-4-3(8)1-2-7-5(4)9/h1-2,4H,(H,7,9)
InChIKeyBIQAAEIQQKJZFF-UHFFFAOYSA-N
XLogP-0.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1H-pyridine-2,4-dione?
The IUPAC name of 3-chloro-1H-pyridine-2,4-dione (CID 71650938) is 3-chloro-1H-pyridine-2,4-dione.
What is the SMILES notation for 3-chloro-1H-pyridine-2,4-dione?
The canonical SMILES for 3-chloro-1H-pyridine-2,4-dione is O=C1C=CNC(=O)C1Cl.
What is the InChIKey of 3-chloro-1H-pyridine-2,4-dione?
The InChIKey is BIQAAEIQQKJZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2/c6-4-3(8)1-2-7-5(4)9/h1-2,4H,(H,7,9).
What are the key properties of 3-chloro-1H-pyridine-2,4-dione?
3-chloro-1H-pyridine-2,4-dione has a molecular weight of 145.55 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1H-pyridine-2,4-dione is sourced from PubChem (CID 71650938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).