4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene

C9H8N2O2 — CID 96630187

IUPAC4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene
SMILESc1cc2c(o1)NCc1cnoc1C2
InChIInChI=1S/C9H8N2O2/c1-2-12-9-6(1)3-8-7(4-10-9)5-11-13-8/h1-2,5,10H,3-4H2
InChIKeyNKXDGOANWABQBP-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.78
Rot. Bonds

About 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene

4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene (PubChem CID 96630187) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene.

Molecular Properties

Compound Name4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene
PubChem CID96630187
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene
SMILESc1cc2c(o1)NCc1cnoc1C2
InChIInChI=1S/C9H8N2O2/c1-2-12-9-6(1)3-8-7(4-10-9)5-11-13-8/h1-2,5,10H,3-4H2
InChIKeyNKXDGOANWABQBP-UHFFFAOYSA-N
XLogP1.78
TPSA51.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene?
The IUPAC name of 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene (CID 96630187) is 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene.
What is the SMILES notation for 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene?
The canonical SMILES for 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene is c1cc2c(o1)NCc1cnoc1C2.
What is the InChIKey of 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene?
The InChIKey is NKXDGOANWABQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-2-12-9-6(1)3-8-7(4-10-9)5-11-13-8/h1-2,5,10H,3-4H2.
What are the key properties of 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene?
4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene has a molecular weight of 176.18 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dioxa-5,9-diazatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene is sourced from PubChem (CID 96630187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).