phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate

C17H12N4O — CID 138692349

IUPACphenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate
SMILESN#CN/C(=N\c1ccc2cnccc2c1)Oc1ccccc1
InChIInChI=1S/C17H12N4O/c18-12-20-17(22-16-4-2-1-3-5-16)21-15-7-6-14-11-19-9-8-13(14)10-15/h1-11H,(H,20,21)
InChIKeyUFPLCUFZRHYVEW-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.37
Rot. Bonds2

About phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate

phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate (PubChem CID 138692349) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate
PubChem CID138692349
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Namephenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate
SMILESN#CN/C(=N\c1ccc2cnccc2c1)Oc1ccccc1
InChIInChI=1S/C17H12N4O/c18-12-20-17(22-16-4-2-1-3-5-16)21-15-7-6-14-11-19-9-8-13(14)10-15/h1-11H,(H,20,21)
InChIKeyUFPLCUFZRHYVEW-UHFFFAOYSA-N
XLogP3.37
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-isoquinolin-6-ylcarbamimidate?
The IUPAC name of phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate (CID 138692349) is phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate?
The canonical SMILES for phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate is N#CN/C(=N\c1ccc2cnccc2c1)Oc1ccccc1.
What is the InChIKey of phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate?
The InChIKey is UFPLCUFZRHYVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c18-12-20-17(22-16-4-2-1-3-5-16)21-15-7-6-14-11-19-9-8-13(14)10-15/h1-11H,(H,20,21).
What are the key properties of phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate?
phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate has a molecular weight of 288.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate is sourced from PubChem (CID 138692349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).