3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one

C8H12N2O — CID 66803355

IUPAC3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one
SMILESO=C1CNC2CCCC=C2N1
InChIInChI=1S/C8H12N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h4,6,9H,1-3,5H2,(H,10,11)
InChIKeyIYLHNXYIRKJIQZ-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.14
Rot. Bonds

About 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one

3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one (PubChem CID 66803355) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one
PubChem CID66803355
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one
SMILESO=C1CNC2CCCC=C2N1
InChIInChI=1S/C8H12N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h4,6,9H,1-3,5H2,(H,10,11)
InChIKeyIYLHNXYIRKJIQZ-UHFFFAOYSA-N
XLogP0.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one (CID 66803355) is 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one is O=C1CNC2CCCC=C2N1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one?
The InChIKey is IYLHNXYIRKJIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h4,6,9H,1-3,5H2,(H,10,11).
What are the key properties of 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one?
3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one has a molecular weight of 152.20 g/mol, XLogP of 0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 66803355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).