phenyl N-cyano-N'-methylcarbamimidate

C9H9N3O — CID 13186920

IUPACphenyl N-cyano-N'-methylcarbamimidate
SMILESC/N=C(\NC#N)Oc1ccccc1
InChIInChI=1S/C9H9N3O/c1-11-9(12-7-10)13-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)
InChIKeyCOLMHILZNWNWMG-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.12
Rot. Bonds1

About phenyl N-cyano-N'-methylcarbamimidate

phenyl N-cyano-N'-methylcarbamimidate (PubChem CID 13186920) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is phenyl N-cyano-N'-methylcarbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-methylcarbamimidate
PubChem CID13186920
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Namephenyl N-cyano-N'-methylcarbamimidate
SMILESC/N=C(\NC#N)Oc1ccccc1
InChIInChI=1S/C9H9N3O/c1-11-9(12-7-10)13-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)
InChIKeyCOLMHILZNWNWMG-UHFFFAOYSA-N
XLogP1.12
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze phenyl N-cyano-N'-methylcarbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N'-methylcarbamimidate?
The IUPAC name of phenyl N-cyano-N'-methylcarbamimidate (CID 13186920) is phenyl N-cyano-N'-methylcarbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-methylcarbamimidate?
The canonical SMILES for phenyl N-cyano-N'-methylcarbamimidate is C/N=C(\NC#N)Oc1ccccc1.
What is the InChIKey of phenyl N-cyano-N'-methylcarbamimidate?
The InChIKey is COLMHILZNWNWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-11-9(12-7-10)13-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12).
What are the key properties of phenyl N-cyano-N'-methylcarbamimidate?
phenyl N-cyano-N'-methylcarbamimidate has a molecular weight of 175.19 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-methylcarbamimidate is sourced from PubChem (CID 13186920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).