5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride

C7H11Cl2N3O — CID 22339777

IUPAC5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride
SMILESCl.Cn1ncc(NCCCl)cc1=O
InChIInChI=1S/C7H10ClN3O.ClH/c1-11-7(12)4-6(5-10-11)9-3-2-8;/h4-5,9H,2-3H2,1H3;1H
InChIKeyUNCCAIQGUYSQRY-UHFFFAOYSA-N
MW224.09 g/mol
LogP0.85
Rot. Bonds3

About 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride

5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride (PubChem CID 22339777) has the molecular formula C7H11Cl2N3O and a molecular weight of 224.09 g/mol. Its IUPAC name is 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride
PubChem CID22339777
Molecular FormulaC7H11Cl2N3O
Molecular Weight224.09 g/mol
Exact Mass223.03
IUPAC Name5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride
SMILESCl.Cn1ncc(NCCCl)cc1=O
InChIInChI=1S/C7H10ClN3O.ClH/c1-11-7(12)4-6(5-10-11)9-3-2-8;/h4-5,9H,2-3H2,1H3;1H
InChIKeyUNCCAIQGUYSQRY-UHFFFAOYSA-N
XLogP0.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.09
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride?
The IUPAC name of 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride (CID 22339777) is 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride.
What is the SMILES notation for 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride?
The canonical SMILES for 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride is Cl.Cn1ncc(NCCCl)cc1=O.
What is the InChIKey of 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride?
The InChIKey is UNCCAIQGUYSQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O.ClH/c1-11-7(12)4-6(5-10-11)9-3-2-8;/h4-5,9H,2-3H2,1H3;1H.
What are the key properties of 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride?
5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride has a molecular weight of 224.09 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylamino)-2-methylpyridazin-3-one;hydrochloride is sourced from PubChem (CID 22339777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).