5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene

C13H12N4O — CID 132961491

IUPAC5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene
SMILESc1ccc(-c2nnc3n2CCC2CON=C32)cc1
InChIInChI=1S/C13H12N4O/c1-2-4-9(5-3-1)12-14-15-13-11-10(8-18-16-11)6-7-17(12)13/h1-5,10H,6-8H2
InChIKeyQWMWUVTWOWXSMJ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.70
Rot. Bonds1

About 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene

5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene (PubChem CID 132961491) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene.

Molecular Properties

Compound Name5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene
PubChem CID132961491
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene
SMILESc1ccc(-c2nnc3n2CCC2CON=C32)cc1
InChIInChI=1S/C13H12N4O/c1-2-4-9(5-3-1)12-14-15-13-11-10(8-18-16-11)6-7-17(12)13/h1-5,10H,6-8H2
InChIKeyQWMWUVTWOWXSMJ-UHFFFAOYSA-N
XLogP1.70
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene?
The IUPAC name of 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene (CID 132961491) is 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene.
What is the SMILES notation for 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene?
The canonical SMILES for 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene is c1ccc(-c2nnc3n2CCC2CON=C32)cc1.
What is the InChIKey of 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene?
The InChIKey is QWMWUVTWOWXSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-2-4-9(5-3-1)12-14-15-13-11-10(8-18-16-11)6-7-17(12)13/h1-5,10H,6-8H2.
What are the key properties of 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene?
5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene has a molecular weight of 240.27 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-11-oxa-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4-triene is sourced from PubChem (CID 132961491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).