5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

C13H16ClN3O — CID 106471818

IUPAC5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESCC(C)(C)c1cc2nc3c(c(Cl)n2n1)COCC3
InChIInChI=1S/C13H16ClN3O/c1-13(2,3)10-6-11-15-9-4-5-18-7-8(9)12(14)17(11)16-10/h6H,4-5,7H2,1-3H3
InChIKeyOAGUSZWSSIBQLS-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.75
Rot. Bonds

About 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (PubChem CID 106471818) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.

Molecular Properties

Compound Name5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
PubChem CID106471818
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESCC(C)(C)c1cc2nc3c(c(Cl)n2n1)COCC3
InChIInChI=1S/C13H16ClN3O/c1-13(2,3)10-6-11-15-9-4-5-18-7-8(9)12(14)17(11)16-10/h6H,4-5,7H2,1-3H3
InChIKeyOAGUSZWSSIBQLS-UHFFFAOYSA-N
XLogP2.75
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The IUPAC name of 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (CID 106471818) is 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.
What is the SMILES notation for 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The canonical SMILES for 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is CC(C)(C)c1cc2nc3c(c(Cl)n2n1)COCC3.
What is the InChIKey of 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The InChIKey is OAGUSZWSSIBQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-13(2,3)10-6-11-15-9-4-5-18-7-8(9)12(14)17(11)16-10/h6H,4-5,7H2,1-3H3.
What are the key properties of 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene has a molecular weight of 265.74 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is sourced from PubChem (CID 106471818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).