2-(3-chloropropyl)-1H-pyridazine-3,6-dione

C7H9ClN2O2 — CID 16792448

IUPAC2-(3-chloropropyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCCCl)[nH]1
InChIInChI=1S/C7H9ClN2O2/c8-4-1-5-10-7(12)3-2-6(11)9-10/h2-3H,1,4-5H2,(H,9,11)
InChIKeyHNESDJFKZBXGIH-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.17
Rot. Bonds3

About 2-(3-chloropropyl)-1H-pyridazine-3,6-dione

2-(3-chloropropyl)-1H-pyridazine-3,6-dione (PubChem CID 16792448) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(3-chloropropyl)-1H-pyridazine-3,6-dione
PubChem CID16792448
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name2-(3-chloropropyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCCCl)[nH]1
InChIInChI=1S/C7H9ClN2O2/c8-4-1-5-10-7(12)3-2-6(11)9-10/h2-3H,1,4-5H2,(H,9,11)
InChIKeyHNESDJFKZBXGIH-UHFFFAOYSA-N
XLogP0.17
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(3-chloropropyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(3-chloropropyl)-1H-pyridazine-3,6-dione (CID 16792448) is 2-(3-chloropropyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(3-chloropropyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(3-chloropropyl)-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(CCCCl)[nH]1.
What is the InChIKey of 2-(3-chloropropyl)-1H-pyridazine-3,6-dione?
The InChIKey is HNESDJFKZBXGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c8-4-1-5-10-7(12)3-2-6(11)9-10/h2-3H,1,4-5H2,(H,9,11).
What are the key properties of 2-(3-chloropropyl)-1H-pyridazine-3,6-dione?
2-(3-chloropropyl)-1H-pyridazine-3,6-dione has a molecular weight of 188.61 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 16792448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).