1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine

C₁₃H₂₁Br₂N₂O₂P — CID 142077695

About 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine

1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine (PubChem CID 142077695) has the molecular formula C₁₃H₂₁Br₂N₂O₂P and a molecular weight of 428.11 g/mol. Its IUPAC name is 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine.

Molecular Properties

• Compound Name: 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine
• PubChem CID: 142077695
• Molecular Formula: C₁₃H₂₁Br₂N₂O₂P
• Molecular Weight: 428.11 g/mol
• Exact Mass: 425.97
• IUPAC Name: 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine
• SMILES: CON1PCNC1(C)C.COc1c(Br)cc(C)cc1Br
• InChI: InChI=1S/C8H8Br2O.C5H13N2OP/c1-5-3-6(9)8(11-2)7(10)4-5;1-5(2)6-4-9-7(5)8-3/h3-4H,1-2H3;6,9H,4H2,1-3H3
• InChIKey: UDCOWZVKMUILLE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.11
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine?

The IUPAC name of 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine (CID 142077695) is 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine.

What is the SMILES notation for 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine?

The canonical SMILES for 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine is CON1PCNC1(C)C.COc1c(Br)cc(C)cc1Br.

What is the InChIKey of 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine?

The InChIKey is UDCOWZVKMUILLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2O.C5H13N2OP/c1-5-3-6(9)8(11-2)7(10)4-5;1-5(2)6-4-9-7(5)8-3/h3-4H,1-2H3;6,9H,4H2,1-3H3.

What are the key properties of 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine?

1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine has a molecular weight of 428.11 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibromo-2-methoxy-5-methylbenzene;1-methoxy-5,5-dimethyl-1,4,2-diazaphospholidine is sourced from PubChem (CID 142077695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142077695 — identifiers, structure, computed properties (public domain)

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