phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate

C15H13N3O2 — CID 102273329

IUPACphenyl N'-cyano-N-(4-methylphenoxy)carbamimidate
SMILESCc1ccc(ON/C(=N\C#N)Oc2ccccc2)cc1
InChIInChI=1S/C15H13N3O2/c1-12-7-9-14(10-8-12)20-18-15(17-11-16)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,18)
InChIKeyNBFXOTBCJXUOKE-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.79
Rot. Bonds3

About phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate

phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate (PubChem CID 102273329) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate.

Molecular Properties

Compound Namephenyl N'-cyano-N-(4-methylphenoxy)carbamimidate
PubChem CID102273329
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Namephenyl N'-cyano-N-(4-methylphenoxy)carbamimidate
SMILESCc1ccc(ON/C(=N\C#N)Oc2ccccc2)cc1
InChIInChI=1S/C15H13N3O2/c1-12-7-9-14(10-8-12)20-18-15(17-11-16)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,18)
InChIKeyNBFXOTBCJXUOKE-UHFFFAOYSA-N
XLogP2.79
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate?
The IUPAC name of phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate (CID 102273329) is phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate.
What is the SMILES notation for phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate?
The canonical SMILES for phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate is Cc1ccc(ON/C(=N\C#N)Oc2ccccc2)cc1.
What is the InChIKey of phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate?
The InChIKey is NBFXOTBCJXUOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-12-7-9-14(10-8-12)20-18-15(17-11-16)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,18).
What are the key properties of phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate?
phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate has a molecular weight of 267.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-cyano-N-(4-methylphenoxy)carbamimidate is sourced from PubChem (CID 102273329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).