(4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione

C17H18N2O5 — CID 41064250

About (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione

(4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione (PubChem CID 41064250) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione.

Molecular Properties

• Compound Name: (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione
• PubChem CID: 41064250
• Molecular Formula: C17H18N2O5
• Molecular Weight: 330.34 g/mol
• Exact Mass: 330.12
• IUPAC Name: (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione
• SMILES: O=C1CCCC(=O)C12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]12
• InChI: InChI=1S/C17H18N2O5/c20-15-2-1-3-16(21)17(15)9-11-8-12(19(22)23)4-5-13(11)18-6-7-24-10-14(17)18/h4-5,8,14H,1-3,6-7,9-10H2/t14-/m1/s1
• InChIKey: MIDOUDBRRQERSR-CQSZACIVSA-N
• XLogP: 1.66
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.34
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione?

The IUPAC name of (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione (CID 41064250) is (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione.

What is the SMILES notation for (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione?

The canonical SMILES for (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione is O=C1CCCC(=O)C12Cc1cc([N+](=O)[O-])ccc1N1CCOC[C@@H]12.

What is the InChIKey of (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione?

The InChIKey is MIDOUDBRRQERSR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-15-2-1-3-16(21)17(15)9-11-8-12(19(22)23)4-5-13(11)18-6-7-24-10-14(17)18/h4-5,8,14H,1-3,6-7,9-10H2/t14-/m1/s1.

What are the key properties of (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione?

(4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione has a molecular weight of 330.34 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 41064250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).