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

C22H20ClN3O7 — CID 108726134

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

6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108726134) has the molecular formula C22H20ClN3O7 and a molecular weight of 473.87 g/mol. Its IUPAC name is 6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108726134
• Molecular Formula: C22H20ClN3O7
• Molecular Weight: 473.87 g/mol
• Exact Mass: 473.10
• IUPAC Name: 6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1cc(Cl)cc2c1OC1(CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)CC1)CC2=O
• InChI: InChI=1S/C22H20ClN3O7/c1-12-7-14(23)8-17-19(27)11-22(33-20(12)17)3-5-24(6-4-22)21(28)16-9-15(25(29)30)10-18(13(16)2)26(31)32/h7-10H,3-6,11H2,1-2H3
• InChIKey: SWCOMNIMCXYVIC-UHFFFAOYSA-N
• XLogP: 4.41
• 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	473.87
LogP ≤ 5	4.41
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-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108726134) is 6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

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

The canonical SMILES for 6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(Cl)cc2c1OC1(CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)CC1)CC2=O.

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

The InChIKey is SWCOMNIMCXYVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O7/c1-12-7-14(23)8-17-19(27)11-22(33-20(12)17)3-5-24(6-4-22)21(28)16-9-15(25(29)30)10-18(13(16)2)26(31)32/h7-10H,3-6,11H2,1-2H3.

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

6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 473.87 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-methyl-1'-(2-methyl-3,5-dinitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108726134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).