phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate

C15H10N4O2 — CID 168895745

IUPACphenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate
SMILESN#CN/C(=N\c1cccc2ocnc12)Oc1ccccc1
InChIInChI=1S/C15H10N4O2/c16-9-17-15(21-11-5-2-1-3-6-11)19-12-7-4-8-13-14(12)18-10-20-13/h1-8,10H,(H,17,19)
InChIKeyHZORJVUSYBJKSM-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.96
Rot. Bonds2

About phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate

phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate (PubChem CID 168895745) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate.

Molecular Properties

Compound Namephenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate
PubChem CID168895745
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Namephenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate
SMILESN#CN/C(=N\c1cccc2ocnc12)Oc1ccccc1
InChIInChI=1S/C15H10N4O2/c16-9-17-15(21-11-5-2-1-3-6-11)19-12-7-4-8-13-14(12)18-10-20-13/h1-8,10H,(H,17,19)
InChIKeyHZORJVUSYBJKSM-UHFFFAOYSA-N
XLogP2.96
TPSA83.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.96
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'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate?
The IUPAC name of phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate (CID 168895745) is phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate.
What is the SMILES notation for phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate?
The canonical SMILES for phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate is N#CN/C(=N\c1cccc2ocnc12)Oc1ccccc1.
What is the InChIKey of phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate?
The InChIKey is HZORJVUSYBJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2/c16-9-17-15(21-11-5-2-1-3-6-11)19-12-7-4-8-13-14(12)18-10-20-13/h1-8,10H,(H,17,19).
What are the key properties of phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate?
phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate has a molecular weight of 278.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate is sourced from PubChem (CID 168895745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).