2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one

C6H6N2O — CID 135966097

IUPAC2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one
SMILESO=c1[nH]cnc2c1CC2
InChIInChI=1S/C6H6N2O/c9-6-4-1-2-5(4)7-3-8-6/h3H,1-2H2,(H,7,8,9)
InChIKeyLCBMMFYQABQMRH-UHFFFAOYSA-N
MW122.13 g/mol
LogP-0.13
Rot. Bonds

About 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one

2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one (PubChem CID 135966097) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one.

Molecular Properties

Compound Name2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one
PubChem CID135966097
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one
SMILESO=c1[nH]cnc2c1CC2
InChIInChI=1S/C6H6N2O/c9-6-4-1-2-5(4)7-3-8-6/h3H,1-2H2,(H,7,8,9)
InChIKeyLCBMMFYQABQMRH-UHFFFAOYSA-N
XLogP-0.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one?
The IUPAC name of 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one (CID 135966097) is 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one.
What is the SMILES notation for 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one?
The canonical SMILES for 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one is O=c1[nH]cnc2c1CC2.
What is the InChIKey of 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one?
The InChIKey is LCBMMFYQABQMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c9-6-4-1-2-5(4)7-3-8-6/h3H,1-2H2,(H,7,8,9).
What are the key properties of 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one?
2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one has a molecular weight of 122.13 g/mol, XLogP of -0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-5-one is sourced from PubChem (CID 135966097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).