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

C13H13ClIO3P — CID 23421453

IUPAC7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(C2CC2)=C(I)c2ccc(Cl)cc21
InChIInChI=1S/C13H13ClIO3P/c1-2-17-19(16)11-7-9(14)5-6-10(11)12(15)13(18-19)8-3-4-8/h5-8H,2-4H2,1H3
InChIKeyAHAGJAMAPBQNAQ-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.74
Rot. Bonds3

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

7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 23421453) has the molecular formula C13H13ClIO3P and a molecular weight of 410.58 g/mol. Its IUPAC name is 7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID23421453
Molecular FormulaC13H13ClIO3P
Molecular Weight410.58 g/mol
Exact Mass409.93
IUPAC Name7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(C2CC2)=C(I)c2ccc(Cl)cc21
InChIInChI=1S/C13H13ClIO3P/c1-2-17-19(16)11-7-9(14)5-6-10(11)12(15)13(18-19)8-3-4-8/h5-8H,2-4H2,1H3
InChIKeyAHAGJAMAPBQNAQ-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide (CID 23421453) is 7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide is CCOP1(=O)OC(C2CC2)=C(I)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is AHAGJAMAPBQNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIO3P/c1-2-17-19(16)11-7-9(14)5-6-10(11)12(15)13(18-19)8-3-4-8/h5-8H,2-4H2,1H3.
What are the key properties of 7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide?
7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 410.58 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 23421453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).