1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one

C6H4N2O — CID 91435698

IUPAC1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one
SMILESO=c1ccnc2n1C=C2
InChIInChI=1S/C6H4N2O/c9-6-1-3-7-5-2-4-8(5)6/h1-4H
InChIKeyLGRWSRWYXFFETE-UHFFFAOYSA-N
MW120.11 g/mol
LogP0.18
Rot. Bonds

About 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one

1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one (PubChem CID 91435698) has the molecular formula C6H4N2O and a molecular weight of 120.11 g/mol. Its IUPAC name is 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one.

Molecular Properties

Compound Name1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one
PubChem CID91435698
Molecular FormulaC6H4N2O
Molecular Weight120.11 g/mol
Exact Mass120.03
IUPAC Name1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one
SMILESO=c1ccnc2n1C=C2
InChIInChI=1S/C6H4N2O/c9-6-1-3-7-5-2-4-8(5)6/h1-4H
InChIKeyLGRWSRWYXFFETE-UHFFFAOYSA-N
XLogP0.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-Dimethyl-4(3H)-pyrimidinone
CID 544933
1-Ethyl-2-methyl-1,4-dihydropyrimidin-4-one
CID 130153255
4h-Pyrimido[1,6-a]pyrimidin-4-one
CID 18919015
4H-Pyrazino(1,2-a)pyrimidin-4-one
CID 23635952
6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 53640157
Pyrrolo[1,2-a]pyrimidin-6-one
CID 129873569
3-Ethenyl-2-(fluoromethyl)pyrimidin-4-one
CID 159542129
3-Ethenyl-2-(trifluoromethyl)pyrimidin-4-one
CID 159918283
3-Ethyl-2-methylpyrimidin-4-one
CID 295916
Pyrrolo[1,2-a]pyrimidin-6(2H)-one
CID 54542236
2-Ethenyl-3-methylpyrimidin-4-one
CID 57992223
2-Methanidyl-3-methylpyrimidin-4-one;yttrium
CID 58896611

Frequently Asked Questions

What is the IUPAC name of 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one?
The IUPAC name of 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one (CID 91435698) is 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one.
What is the SMILES notation for 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one?
The canonical SMILES for 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one is O=c1ccnc2n1C=C2.
What is the InChIKey of 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one?
The InChIKey is LGRWSRWYXFFETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O/c9-6-1-3-7-5-2-4-8(5)6/h1-4H.
What are the key properties of 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one?
1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one has a molecular weight of 120.11 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diazabicyclo[4.2.0]octa-3,5,7-trien-2-one is sourced from PubChem (CID 91435698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).