3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine

C9H13N3O — CID 82409558

IUPAC3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine
SMILESNC1CCc2nc3c(n2C1)OCC3
InChIInChI=1S/C9H13N3O/c10-6-1-2-8-11-7-3-4-13-9(7)12(8)5-6/h6H,1-5,10H2
InChIKeyFPSKTVOUSYTZJH-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.09
Rot. Bonds

About 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine

3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine (PubChem CID 82409558) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine.

Molecular Properties

Compound Name3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine
PubChem CID82409558
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine
SMILESNC1CCc2nc3c(n2C1)OCC3
InChIInChI=1S/C9H13N3O/c10-6-1-2-8-11-7-3-4-13-9(7)12(8)5-6/h6H,1-5,10H2
InChIKeyFPSKTVOUSYTZJH-UHFFFAOYSA-N
XLogP0.09
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine?
The IUPAC name of 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine (CID 82409558) is 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine.
What is the SMILES notation for 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine?
The canonical SMILES for 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine is NC1CCc2nc3c(n2C1)OCC3.
What is the InChIKey of 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine?
The InChIKey is FPSKTVOUSYTZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c10-6-1-2-8-11-7-3-4-13-9(7)12(8)5-6/h6H,1-5,10H2.
What are the key properties of 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine?
3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine has a molecular weight of 179.22 g/mol, XLogP of 0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-11-amine is sourced from PubChem (CID 82409558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).