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

C7H12ClN5O — CID 166631229

IUPAC2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride
SMILESCl.Cn1nc(CN=C(N)N)ccc1=O
InChIInChI=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
InChIKeyVAFZJSKQIILFBJ-UHFFFAOYSA-N
MW217.66 g/mol
LogP-1.02
Rot. Bonds2

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 Name2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride
PubChem CID166631229
Molecular FormulaC7H12ClN5O
Molecular Weight217.66 g/mol
Exact Mass217.07
IUPAC Name2-[(1-methyl-6-oxopyridazin-3-yl)methyl]guanidine;hydrochloride
SMILESCl.Cn1nc(CN=C(N)N)ccc1=O
InChIInChI=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
InChIKeyVAFZJSKQIILFBJ-UHFFFAOYSA-N
XLogP-1.02
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).