8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene

C11H11N3O — CID 167511290

IUPAC8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
SMILESCC(C)c1cn2ncnc2c2occc12
InChIInChI=1S/C11H11N3O/c1-7(2)9-5-14-11(12-6-13-14)10-8(9)3-4-15-10/h3-7H,1-2H3
InChIKeyPUJQQZKDHMKMNC-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.60
Rot. Bonds1

About 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene

8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene (PubChem CID 167511290) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene.

Molecular Properties

Compound Name8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
PubChem CID167511290
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
SMILESCC(C)c1cn2ncnc2c2occc12
InChIInChI=1S/C11H11N3O/c1-7(2)9-5-14-11(12-6-13-14)10-8(9)3-4-15-10/h3-7H,1-2H3
InChIKeyPUJQQZKDHMKMNC-UHFFFAOYSA-N
XLogP2.60
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
The IUPAC name of 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene (CID 167511290) is 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene.
What is the SMILES notation for 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
The canonical SMILES for 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene is CC(C)c1cn2ncnc2c2occc12.
What is the InChIKey of 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
The InChIKey is PUJQQZKDHMKMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-7(2)9-5-14-11(12-6-13-14)10-8(9)3-4-15-10/h3-7H,1-2H3.
What are the key properties of 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene has a molecular weight of 201.23 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-12-oxa-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene is sourced from PubChem (CID 167511290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).