7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one

C12H14BrO4P — CID 142732398

IUPAC7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one
SMILESCCOP1(=O)OC(=O)c2cc(Br)ccc2C1(C)C
InChIInChI=1S/C12H14BrO4P/c1-4-16-18(15)12(2,3)10-6-5-8(13)7-9(10)11(14)17-18/h5-7H,4H2,1-3H3
InChIKeyLEUFKSJZMVHGIC-UHFFFAOYSA-N
MW333.12 g/mol
LogP4.08
Rot. Bonds2

About 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one

7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one (PubChem CID 142732398) has the molecular formula C12H14BrO4P and a molecular weight of 333.12 g/mol. Its IUPAC name is 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one.

Molecular Properties

Compound Name7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one
PubChem CID142732398
Molecular FormulaC12H14BrO4P
Molecular Weight333.12 g/mol
Exact Mass331.98
IUPAC Name7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one
SMILESCCOP1(=O)OC(=O)c2cc(Br)ccc2C1(C)C
InChIInChI=1S/C12H14BrO4P/c1-4-16-18(15)12(2,3)10-6-5-8(13)7-9(10)11(14)17-18/h5-7H,4H2,1-3H3
InChIKeyLEUFKSJZMVHGIC-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.12
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one?
The IUPAC name of 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one (CID 142732398) is 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one.
What is the SMILES notation for 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one?
The canonical SMILES for 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one is CCOP1(=O)OC(=O)c2cc(Br)ccc2C1(C)C.
What is the InChIKey of 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one?
The InChIKey is LEUFKSJZMVHGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrO4P/c1-4-16-18(15)12(2,3)10-6-5-8(13)7-9(10)11(14)17-18/h5-7H,4H2,1-3H3.
What are the key properties of 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one?
7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one has a molecular weight of 333.12 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one is sourced from PubChem (CID 142732398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).