4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide

C13H13BrClO3P — CID 25138616

IUPAC4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(C2CC2)=C(Br)c2ccc(Cl)cc21
InChIInChI=1S/C13H13BrClO3P/c1-2-17-19(16)11-7-9(15)5-6-10(11)12(14)13(18-19)8-3-4-8/h5-8H,2-4H2,1H3
InChIKeyXWIYQOZHWNZRDL-UHFFFAOYSA-N
MW363.58 g/mol
LogP4.70
Rot. Bonds3

About 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide

4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 25138616) has the molecular formula C13H13BrClO3P and a molecular weight of 363.58 g/mol. Its IUPAC name is 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID25138616
Molecular FormulaC13H13BrClO3P
Molecular Weight363.58 g/mol
Exact Mass361.95
IUPAC Name4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(C2CC2)=C(Br)c2ccc(Cl)cc21
InChIInChI=1S/C13H13BrClO3P/c1-2-17-19(16)11-7-9(15)5-6-10(11)12(14)13(18-19)8-3-4-8/h5-8H,2-4H2,1H3
InChIKeyXWIYQOZHWNZRDL-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 54.70
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 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (CID 25138616) is 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is CCOP1(=O)OC(C2CC2)=C(Br)c2ccc(Cl)cc21.
What is the InChIKey of 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is XWIYQOZHWNZRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClO3P/c1-2-17-19(16)11-7-9(15)5-6-10(11)12(14)13(18-19)8-3-4-8/h5-8H,2-4H2,1H3.
What are the key properties of 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 363.58 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 25138616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).