4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C8H9N5O2 — CID 136696511

IUPAC4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESNc1nc2[nH]c(=O)c3c(n2n1)CCOC3
InChIInChI=1S/C8H9N5O2/c9-7-11-8-10-6(14)4-3-15-2-1-5(4)13(8)12-7/h1-3H2,(H3,9,10,11,12,14)
InChIKeySVAVJCDQQMYYEB-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.93
Rot. Bonds

About 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 136696511) has the molecular formula C8H9N5O2 and a molecular weight of 207.19 g/mol. Its IUPAC name is 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID136696511
Molecular FormulaC8H9N5O2
Molecular Weight207.19 g/mol
Exact Mass207.08
IUPAC Name4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESNc1nc2[nH]c(=O)c3c(n2n1)CCOC3
InChIInChI=1S/C8H9N5O2/c9-7-11-8-10-6(14)4-3-15-2-1-5(4)13(8)12-7/h1-3H2,(H3,9,10,11,12,14)
InChIKeySVAVJCDQQMYYEB-UHFFFAOYSA-N
XLogP-0.93
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 136696511) is 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Nc1nc2[nH]c(=O)c3c(n2n1)CCOC3.
What is the InChIKey of 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is SVAVJCDQQMYYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2/c9-7-11-8-10-6(14)4-3-15-2-1-5(4)13(8)12-7/h1-3H2,(H3,9,10,11,12,14).
What are the key properties of 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 207.19 g/mol, XLogP of -0.93, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 136696511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).