2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one

C6H4N2O2 — CID 176524082

IUPAC2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one
SMILESO=C1CC2=C(N1)ON=C=C2
InChIInChI=1S/C6H4N2O2/c9-5-3-4-1-2-7-10-6(4)8-5/h1H,3H2,(H,8,9)
InChIKeyXVYMUYOHQYJPFP-UHFFFAOYSA-N
MW136.11 g/mol
LogP-0.11
Rot. Bonds

About 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one

2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one (PubChem CID 176524082) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one.

Molecular Properties

Compound Name2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one
PubChem CID176524082
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one
SMILESO=C1CC2=C(N1)ON=C=C2
InChIInChI=1S/C6H4N2O2/c9-5-3-4-1-2-7-10-6(4)8-5/h1H,3H2,(H,8,9)
InChIKeyXVYMUYOHQYJPFP-UHFFFAOYSA-N
XLogP-0.11
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one?
The IUPAC name of 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one (CID 176524082) is 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one.
What is the SMILES notation for 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one?
The canonical SMILES for 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one is O=C1CC2=C(N1)ON=C=C2.
What is the InChIKey of 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one?
The InChIKey is XVYMUYOHQYJPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2/c9-5-3-4-1-2-7-10-6(4)8-5/h1H,3H2,(H,8,9).
What are the key properties of 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one?
2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one has a molecular weight of 136.11 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,9-diazabicyclo[4.3.0]nona-1(6),3,4-trien-8-one is sourced from PubChem (CID 176524082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).