5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene

C12H13N3O — CID 156847133

IUPAC5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene
SMILESCC1Cc2c(noc2C2CC2)-c2cncn21
InChIInChI=1S/C12H13N3O/c1-7-4-9-11(10-5-13-6-15(7)10)14-16-12(9)8-2-3-8/h5-8H,2-4H2,1H3
InChIKeyIKRYDLWVYKQYKJ-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.53
Rot. Bonds1

About 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene

5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene (PubChem CID 156847133) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene.

Molecular Properties

Compound Name5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene
PubChem CID156847133
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene
SMILESCC1Cc2c(noc2C2CC2)-c2cncn21
InChIInChI=1S/C12H13N3O/c1-7-4-9-11(10-5-13-6-15(7)10)14-16-12(9)8-2-3-8/h5-8H,2-4H2,1H3
InChIKeyIKRYDLWVYKQYKJ-UHFFFAOYSA-N
XLogP2.53
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene?
The IUPAC name of 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene (CID 156847133) is 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene.
What is the SMILES notation for 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene?
The canonical SMILES for 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene is CC1Cc2c(noc2C2CC2)-c2cncn21.
What is the InChIKey of 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene?
The InChIKey is IKRYDLWVYKQYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-7-4-9-11(10-5-13-6-15(7)10)14-16-12(9)8-2-3-8/h5-8H,2-4H2,1H3.
What are the key properties of 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene?
5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene has a molecular weight of 215.26 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-8-methyl-4-oxa-3,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,5,10-tetraene is sourced from PubChem (CID 156847133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).