6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide

C13H11O3P — CID 90446218

IUPAC6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
SMILESCP1(=O)Oc2ccccc2-c2ccccc2O1
InChIInChI=1S/C13H11O3P/c1-17(14)15-12-8-4-2-6-10(12)11-7-3-5-9-13(11)16-17/h2-9H,1H3
InChIKeyAOJINNQIDKQKKQ-UHFFFAOYSA-N
MW246.20 g/mol
LogP3.95
Rot. Bonds

About 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide

6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide (PubChem CID 90446218) has the molecular formula C13H11O3P and a molecular weight of 246.20 g/mol. Its IUPAC name is 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide.

Molecular Properties

Compound Name6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
PubChem CID90446218
Molecular FormulaC13H11O3P
Molecular Weight246.20 g/mol
Exact Mass246.04
IUPAC Name6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
SMILESCP1(=O)Oc2ccccc2-c2ccccc2O1
InChIInChI=1S/C13H11O3P/c1-17(14)15-12-8-4-2-6-10(12)11-7-3-5-9-13(11)16-17/h2-9H,1H3
InChIKeyAOJINNQIDKQKKQ-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide?
The IUPAC name of 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide (CID 90446218) is 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide.
What is the SMILES notation for 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide?
The canonical SMILES for 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide is CP1(=O)Oc2ccccc2-c2ccccc2O1.
What is the InChIKey of 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide?
The InChIKey is AOJINNQIDKQKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11O3P/c1-17(14)15-12-8-4-2-6-10(12)11-7-3-5-9-13(11)16-17/h2-9H,1H3.
What are the key properties of 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide?
6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide has a molecular weight of 246.20 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide is sourced from PubChem (CID 90446218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).