2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride

C₇H₁₂ClN₅O — CID 166631229

About 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride

2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride (PubChem CID 166631229) has the molecular formula C₇H₁₂ClN₅O and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride.

Molecular Properties

• Compound Name: 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride
• PubChem CID: 166631229
• Molecular Formula: C₇H₁₂ClN₅O
• Molecular Weight: 217.66 g/mol
• Exact Mass: 217.07
• IUPAC Name: 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride
• SMILES: Cl.Cn1nc(CN=C(N)N)ccc1=O
• InChI: InChI=1S/C7H11N5O.ClH/c1-12-6(13)3-2-5(11-12)4-10-7(8)9;/h2-3H,4H2,1H3,(H4,8,9,10);1H
• InChIKey: VAFZJSKQIILFBJ-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 99.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	217.66
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride?

The IUPAC name of 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride (CID 166631229) is 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride.

What is the SMILES notation for 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride?

The canonical SMILES for 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride is Cl.Cn1nc(CN=C(N)N)ccc1=O.

What is the InChIKey of 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride?

The InChIKey is VAFZJSKQIILFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O.ClH/c1-12-6(13)3-2-5(11-12)4-10-7(8)9;/h2-3H,4H2,1H3,(H4,8,9,10);1H.

What are the key properties of 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride?

2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride has a molecular weight of 217.66 g/mol, XLogP of -1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride is sourced from PubChem (CID 166631229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166631229 — identifiers, structure, computed properties (public domain)

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