1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine

C15H16N6O — CID 12849866

IUPAC1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C15H16N6O/c1-17-15(19-11-16)18-9-10-21-14(22)8-7-13(20-21)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,17,18,19)
InChIKeyPVOKKSYBKQVABY-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.56
Rot. Bonds4

About 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine

1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine (PubChem CID 12849866) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine
PubChem CID12849866
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C15H16N6O/c1-17-15(19-11-16)18-9-10-21-14(22)8-7-13(20-21)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,17,18,19)
InChIKeyPVOKKSYBKQVABY-UHFFFAOYSA-N
XLogP0.56
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine (CID 12849866) is 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine is C/N=C(\NC#N)NCCn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine?
The InChIKey is PVOKKSYBKQVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c1-17-15(19-11-16)18-9-10-21-14(22)8-7-13(20-21)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine?
1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine has a molecular weight of 296.33 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 12849866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).