5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene

C7H8N4O — CID 129261853

IUPAC5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene
SMILESc1nc2c(nc3n2CCNC3)o1
InChIInChI=1S/C7H8N4O/c1-2-11-5(3-8-1)10-7-6(11)9-4-12-7/h4,8H,1-3H2
InChIKeyHPACEGAQLUMHKC-UHFFFAOYSA-N
MW164.17 g/mol
LogP0.13
Rot. Bonds

About 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene

5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene (PubChem CID 129261853) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene.

Molecular Properties

Compound Name5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene
PubChem CID129261853
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene
SMILESc1nc2c(nc3n2CCNC3)o1
InChIInChI=1S/C7H8N4O/c1-2-11-5(3-8-1)10-7-6(11)9-4-12-7/h4,8H,1-3H2
InChIKeyHPACEGAQLUMHKC-UHFFFAOYSA-N
XLogP0.13
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene?
The IUPAC name of 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene (CID 129261853) is 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene.
What is the SMILES notation for 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene?
The canonical SMILES for 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene is c1nc2c(nc3n2CCNC3)o1.
What is the InChIKey of 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene?
The InChIKey is HPACEGAQLUMHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-2-11-5(3-8-1)10-7-6(11)9-4-12-7/h4,8H,1-3H2.
What are the key properties of 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene?
5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene has a molecular weight of 164.17 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxa-1,3,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene is sourced from PubChem (CID 129261853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).