8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C9H5N3O — CID 164813193

IUPAC8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2oc3nccnc3c2cn1
InChIInChI=1S/C9H5N3O/c1-2-10-5-6-7(1)13-9-8(6)11-3-4-12-9/h1-5H
InChIKeyZZHZFMSXGJKHJP-UHFFFAOYSA-N
MW171.16 g/mol
LogP1.77
Rot. Bonds

About 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 164813193) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID164813193
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2oc3nccnc3c2cn1
InChIInChI=1S/C9H5N3O/c1-2-10-5-6-7(1)13-9-8(6)11-3-4-12-9/h1-5H
InChIKeyZZHZFMSXGJKHJP-UHFFFAOYSA-N
XLogP1.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1]benzofuro[2,3-b]pyrazine
CID 55297119
8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 14638891
ethane;8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 123551658
ethane;8-oxa-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 123322356
8-oxa-3,4,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 164813039
7-phenyl-[1]benzofuro[2,3-b]pyridine;7-phenyl-[1]benzofuro[3,2-b]pyridine;7-phenyl-[1]benzofuro[2,3-c]pyridine;7-phenyl-[1]benzofuro[3,2-c]pyridine
CID 158403740
5-(8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 167165543
8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 155155977
4-methylpyrido[3,4-e][1,3]oxazin-2-one
CID 142227791
3-methyl-8-oxa-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 155076323
8-[3-[3-[3-[3-([1]benzofuro[3,2-c]pyridin-8-yl)phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]pyridine
CID 90265596
8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine
CID 90291990

Frequently Asked Questions

What is the IUPAC name of 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 164813193) is 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1cc2oc3nccnc3c2cn1.
What is the InChIKey of 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is ZZHZFMSXGJKHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c1-2-10-5-6-7(1)13-9-8(6)11-3-4-12-9/h1-5H.
What are the key properties of 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 171.16 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 164813193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).