5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one

C5H6N6O2 — CID 3151193

IUPAC5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one
SMILESO=C1NC2Nc3nonc3NC2N1
InChIInChI=1S/C5H6N6O2/c12-5-8-1-2(9-5)7-4-3(6-1)10-13-11-4/h1-2H,(H,6,10)(H,7,11)(H2,8,9,12)
InChIKeyYLXCBAFUMLKMFK-UHFFFAOYSA-N
MW182.14 g/mol
LogP-1.13
Rot. Bonds

About 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one

5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one (PubChem CID 3151193) has the molecular formula C5H6N6O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one.

Molecular Properties

Compound Name5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one
PubChem CID3151193
Molecular FormulaC5H6N6O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one
SMILESO=C1NC2Nc3nonc3NC2N1
InChIInChI=1S/C5H6N6O2/c12-5-8-1-2(9-5)7-4-3(6-1)10-13-11-4/h1-2H,(H,6,10)(H,7,11)(H2,8,9,12)
InChIKeyYLXCBAFUMLKMFK-UHFFFAOYSA-N
XLogP-1.13
TPSA104.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one?
The IUPAC name of 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one (CID 3151193) is 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one.
What is the SMILES notation for 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one?
The canonical SMILES for 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one is O=C1NC2Nc3nonc3NC2N1.
What is the InChIKey of 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one?
The InChIKey is YLXCBAFUMLKMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6O2/c12-5-8-1-2(9-5)7-4-3(6-1)10-13-11-4/h1-2H,(H,6,10)(H,7,11)(H2,8,9,12).
What are the key properties of 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one?
5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one has a molecular weight of 182.14 g/mol, XLogP of -1.13, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxa-2,4,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6-dien-11-one is sourced from PubChem (CID 3151193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).