phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate

C12H9N5O — CID 142280901

IUPACphenyl N-cyano-N'-pyridazin-4-ylcarbamimidate
SMILESN#CN/C(=N\c1ccnnc1)Oc1ccccc1
InChIInChI=1S/C12H9N5O/c13-9-14-12(17-10-6-7-15-16-8-10)18-11-4-2-1-3-5-11/h1-8H,(H,14,15,17)
InChIKeyZYXXPQGMWTXVFW-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.61
Rot. Bonds2

About phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate

phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate (PubChem CID 142280901) has the molecular formula C12H9N5O and a molecular weight of 239.24 g/mol. Its IUPAC name is phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-pyridazin-4-ylcarbamimidate
PubChem CID142280901
Molecular FormulaC12H9N5O
Molecular Weight239.24 g/mol
Exact Mass239.08
IUPAC Namephenyl N-cyano-N'-pyridazin-4-ylcarbamimidate
SMILESN#CN/C(=N\c1ccnnc1)Oc1ccccc1
InChIInChI=1S/C12H9N5O/c13-9-14-12(17-10-6-7-15-16-8-10)18-11-4-2-1-3-5-11/h1-8H,(H,14,15,17)
InChIKeyZYXXPQGMWTXVFW-UHFFFAOYSA-N
XLogP1.61
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
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 phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate?
The IUPAC name of phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate (CID 142280901) is phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate?
The canonical SMILES for phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate is N#CN/C(=N\c1ccnnc1)Oc1ccccc1.
What is the InChIKey of phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate?
The InChIKey is ZYXXPQGMWTXVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O/c13-9-14-12(17-10-6-7-15-16-8-10)18-11-4-2-1-3-5-11/h1-8H,(H,14,15,17).
What are the key properties of phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate?
phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate has a molecular weight of 239.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate is sourced from PubChem (CID 142280901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).