phenyl N-cyano-N'-cyclopropylcarbamimidate

C11H11N3O — CID 124707135

IUPACphenyl N-cyano-N'-cyclopropylcarbamimidate
SMILESN#CN/C(=N\C1CC1)Oc1ccccc1
InChIInChI=1S/C11H11N3O/c12-8-13-11(14-9-6-7-9)15-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,13,14)
InChIKeyOFBGUSNDZHCLHT-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.65
Rot. Bonds2

About phenyl N-cyano-N'-cyclopropylcarbamimidate

phenyl N-cyano-N'-cyclopropylcarbamimidate (PubChem CID 124707135) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is phenyl N-cyano-N'-cyclopropylcarbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-cyclopropylcarbamimidate
PubChem CID124707135
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Namephenyl N-cyano-N'-cyclopropylcarbamimidate
SMILESN#CN/C(=N\C1CC1)Oc1ccccc1
InChIInChI=1S/C11H11N3O/c12-8-13-11(14-9-6-7-9)15-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,13,14)
InChIKeyOFBGUSNDZHCLHT-UHFFFAOYSA-N
XLogP1.65
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.65
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'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N'-cyclopropylcarbamimidate?
The IUPAC name of phenyl N-cyano-N'-cyclopropylcarbamimidate (CID 124707135) is phenyl N-cyano-N'-cyclopropylcarbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-cyclopropylcarbamimidate?
The canonical SMILES for phenyl N-cyano-N'-cyclopropylcarbamimidate is N#CN/C(=N\C1CC1)Oc1ccccc1.
What is the InChIKey of phenyl N-cyano-N'-cyclopropylcarbamimidate?
The InChIKey is OFBGUSNDZHCLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c12-8-13-11(14-9-6-7-9)15-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H,13,14).
What are the key properties of phenyl N-cyano-N'-cyclopropylcarbamimidate?
phenyl N-cyano-N'-cyclopropylcarbamimidate has a molecular weight of 201.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-cyclopropylcarbamimidate is sourced from PubChem (CID 124707135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).