1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide

C11H16NO3P — CID 129166548

IUPAC1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide
SMILESCC(C)OP1(=O)OCc2ccccc2N1C
InChIInChI=1S/C11H16NO3P/c1-9(2)15-16(13)12(3)11-7-5-4-6-10(11)8-14-16/h4-7,9H,8H2,1-3H3
InChIKeyQPPKOAKJLBJIOO-UHFFFAOYSA-N
MW241.23 g/mol
LogP3.19
Rot. Bonds2

About 1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide

1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide (PubChem CID 129166548) has the molecular formula C11H16NO3P and a molecular weight of 241.23 g/mol. Its IUPAC name is 1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide.

Molecular Properties

Compound Name1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide
PubChem CID129166548
Molecular FormulaC11H16NO3P
Molecular Weight241.23 g/mol
Exact Mass241.09
IUPAC Name1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide
SMILESCC(C)OP1(=O)OCc2ccccc2N1C
InChIInChI=1S/C11H16NO3P/c1-9(2)15-16(13)12(3)11-7-5-4-6-10(11)8-14-16/h4-7,9H,8H2,1-3H3
InChIKeyQPPKOAKJLBJIOO-UHFFFAOYSA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 53.19
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-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The IUPAC name of 1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide (CID 129166548) is 1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide.
What is the SMILES notation for 1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The canonical SMILES for 1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide is CC(C)OP1(=O)OCc2ccccc2N1C.
What is the InChIKey of 1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The InChIKey is QPPKOAKJLBJIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO3P/c1-9(2)15-16(13)12(3)11-7-5-4-6-10(11)8-14-16/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide?
1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide has a molecular weight of 241.23 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-propan-2-yloxy-4H-3,1,2λ5-benzoxazaphosphinine 2-oxide is sourced from PubChem (CID 129166548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).