6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C21H17Cl2N3O7 — CID 108735508

About 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735508) has the molecular formula C21H17Cl2N3O7 and a molecular weight of 494.29 g/mol. Its IUPAC name is 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108735508
• Molecular Formula: C21H17Cl2N3O7
• Molecular Weight: 494.29 g/mol
• Exact Mass: 493.04
• IUPAC Name: 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1c([N+](=O)[O-])cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(Cl)c2O3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H17Cl2N3O7/c1-11-16(25(29)30)6-12(7-17(11)26(31)32)20(28)24-4-2-21(3-5-24)10-18(27)14-8-13(22)9-15(23)19(14)33-21/h6-9H,2-5,10H2,1H3
• InChIKey: NCQKTAQVLUGTJX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 132.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.29
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735508) is 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1c([N+](=O)[O-])cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(Cl)c2O3)cc1[N+](=O)[O-].

What is the InChIKey of 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is NCQKTAQVLUGTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O7/c1-11-16(25(29)30)6-12(7-17(11)26(31)32)20(28)24-4-2-21(3-5-24)10-18(27)14-8-13(22)9-15(23)19(14)33-21/h6-9H,2-5,10H2,1H3.

What are the key properties of 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 494.29 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dichloro-1'-(4-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).