4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

C₁₉H₁₈NO+ — CID 91803021

About 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (PubChem CID 91803021) has the molecular formula C₁₉H₁₈NO+ and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

• Compound Name: 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
• PubChem CID: 91803021
• Molecular Formula: C₁₉H₁₈NO+
• Molecular Weight: 276.36 g/mol
• Exact Mass: 276.14
• IUPAC Name: 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
• SMILES: Cc1cccc2[n+]1COc1c-2cccc1C1C=CC=CC1
• InChI: InChI=1S/C19H18NO/c1-14-7-5-12-18-17-11-6-10-16(15-8-3-2-4-9-15)19(17)21-13-20(14)18/h2-8,10-12,15H,9,13H2,1H3/q+1
• InChIKey: IPVSKYRVQMACEB-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.36
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (CID 91803021) is 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.

What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is Cc1cccc2[n+]1COc1c-2cccc1C1C=CC=CC1.

What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

The InChIKey is IPVSKYRVQMACEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO/c1-14-7-5-12-18-17-11-6-10-16(15-8-3-2-4-9-15)19(17)21-13-20(14)18/h2-8,10-12,15H,9,13H2,1H3/q+1.

What are the key properties of 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium has a molecular weight of 276.36 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-2,4-dien-1-yl-8-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 91803021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91803021 — identifiers, structure, computed properties (public domain)

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