7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

C8H13N3O3 — CID 130136539

IUPAC7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1CNC2CCC([N+](=O)[O-])CC2N1
InChIInChI=1S/C8H13N3O3/c12-8-4-9-6-2-1-5(11(13)14)3-7(6)10-8/h5-7,9H,1-4H2,(H,10,12)
InChIKeyYKUMBVVNQKETJK-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.73
Rot. Bonds1

About 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (PubChem CID 130136539) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
PubChem CID130136539
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1CNC2CCC([N+](=O)[O-])CC2N1
InChIInChI=1S/C8H13N3O3/c12-8-4-9-6-2-1-5(11(13)14)3-7(6)10-8/h5-7,9H,1-4H2,(H,10,12)
InChIKeyYKUMBVVNQKETJK-UHFFFAOYSA-N
XLogP-0.73
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 45036116
5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol
CID 170906454
(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 10797214
2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane
CID 90974583
3-nitrobicyclo[3.2.0]heptane
CID 147227399
5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 71303793
(5S)-5-cyclopentylpiperazin-2-one
CID 55252514
2-methyl-4-nitrocyclohexan-1-amine
CID 147336426
3-nitrocyclohexan-1-amine
CID 84648957
1-fluoro-3-nitrocyclododecane
CID 67108206
3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 76847904
1-methyl-4-nitrocyclohexane
CID 19756731

Frequently Asked Questions

What is the IUPAC name of 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The IUPAC name of 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (CID 130136539) is 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.
What is the SMILES notation for 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The canonical SMILES for 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is O=C1CNC2CCC([N+](=O)[O-])CC2N1.
What is the InChIKey of 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The InChIKey is YKUMBVVNQKETJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c12-8-4-9-6-2-1-5(11(13)14)3-7(6)10-8/h5-7,9H,1-4H2,(H,10,12).
What are the key properties of 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one has a molecular weight of 199.21 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 130136539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).