3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide

C14H15N3O4 — CID 2966200

IUPAC3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
SMILESO=[N+]([O-])c1ccc(C2=C[N+](=O)C3CCCCC3N2[O-])cc1
InChIInChI=1S/C14H15N3O4/c18-15-9-14(10-5-7-11(8-6-10)17(20)21)16(19)13-4-2-1-3-12(13)15/h5-9,12-13H,1-4H2
InChIKeySNEMDAZOKGEBLZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.80
Rot. Bonds2

About 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide

3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide (PubChem CID 2966200) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
PubChem CID2966200
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
SMILESO=[N+]([O-])c1ccc(C2=C[N+](=O)C3CCCCC3N2[O-])cc1
InChIInChI=1S/C14H15N3O4/c18-15-9-14(10-5-7-11(8-6-10)17(20)21)16(19)13-4-2-1-3-12(13)15/h5-9,12-13H,1-4H2
InChIKeySNEMDAZOKGEBLZ-UHFFFAOYSA-N
XLogP2.80
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
The IUPAC name of 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide (CID 2966200) is 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide.
What is the SMILES notation for 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
The canonical SMILES for 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide is O=[N+]([O-])c1ccc(C2=C[N+](=O)C3CCCCC3N2[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
The InChIKey is SNEMDAZOKGEBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-15-9-14(10-5-7-11(8-6-10)17(20)21)16(19)13-4-2-1-3-12(13)15/h5-9,12-13H,1-4H2.
What are the key properties of 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide has a molecular weight of 289.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4-oxido-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide is sourced from PubChem (CID 2966200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).