1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide

C12H18NO3P — CID 118257970

IUPAC1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide
SMILESCN1c2ccccc2COP1(=O)OC(C)(C)C
InChIInChI=1S/C12H18NO3P/c1-12(2,3)16-17(14)13(4)11-8-6-5-7-10(11)9-15-17/h5-8H,9H2,1-4H3
InChIKeyRXSLQXABHFIJBK-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.58
Rot. Bonds1

About 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide

1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide (PubChem CID 118257970) has the molecular formula C12H18NO3P and a molecular weight of 255.25 g/mol. Its IUPAC name is 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide.

Molecular Properties

Compound Name1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide
PubChem CID118257970
Molecular FormulaC12H18NO3P
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide
SMILESCN1c2ccccc2COP1(=O)OC(C)(C)C
InChIInChI=1S/C12H18NO3P/c1-12(2,3)16-17(14)13(4)11-8-6-5-7-10(11)9-15-17/h5-8H,9H2,1-4H3
InChIKeyRXSLQXABHFIJBK-UHFFFAOYSA-N
XLogP3.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.58
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 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The IUPAC name of 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide (CID 118257970) is 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide.
What is the SMILES notation for 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The canonical SMILES for 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide is CN1c2ccccc2COP1(=O)OC(C)(C)C.
What is the InChIKey of 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The InChIKey is RXSLQXABHFIJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO3P/c1-12(2,3)16-17(14)13(4)11-8-6-5-7-10(11)9-15-17/h5-8H,9H2,1-4H3.
What are the key properties of 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide?
1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide has a molecular weight of 255.25 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(2-methylpropan-2-yl)oxy]-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide is sourced from PubChem (CID 118257970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).