7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide

C13H14ClO3P — CID 12119561

IUPAC7-chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)C2=C(C=CC(=C2)Cl)C=C(O1)C3CC3
InChIInChI=1S/C13H14ClO3P/c1-2-16-18(15)13-8-11(14)6-5-10(13)7-12(17-18)9-3-4-9/h5-9H,2-4H2,1H3
InChIKeyDRHOGKRCGPHIJD-UHFFFAOYSA-N
MW284.67 g/mol
LogP3.00
Rot. Bonds3

About 7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide

7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide (PubChem CID 12119561) has the molecular formula C13H14ClO3P and a molecular weight of 284.67 g/mol. Its IUPAC name is 7-chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
PubChem CID12119561
Molecular FormulaC13H14ClO3P
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Name7-chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)C2=C(C=CC(=C2)Cl)C=C(O1)C3CC3
InChIInChI=1S/C13H14ClO3P/c1-2-16-18(15)13-8-11(14)6-5-10(13)7-12(17-18)9-3-4-9/h5-9H,2-4H2,1H3
InChIKeyDRHOGKRCGPHIJD-UHFFFAOYSA-N
XLogP3.00
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity405

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 4-chlorobenzylphosphonate
CID 99240
Phosphonic acid, (p-chlorobenzyl)-, dibutyl ester
CID 3057417
7-Chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1lambda5-benzoxaphosphinine 1-oxide
CID 23421453
4-Bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 25138616
3-Butyl-4,7-dichloro-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 25140556
3-Butyl-4-chloro-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 25140559
4,7-Dichloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 46888875
3-Butyl-7-chloro-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 46888876
4-Bromo-3-butyl-7-chloro-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 46888917
diethyl (E)-(4-chlorostyryl)phosphonate
CID 11778123
Diethyl ((4chlorophenyl)ethynyl)phosphonate
CID 11097698
Ethyl hydrogen 4-chloro-benzylphosphonate
CID 21863361

Frequently Asked Questions

What is the IUPAC name of 7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide?
The IUPAC name of 7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide (CID 12119561) is 7-chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide is CCOP1(=O)C2=C(C=CC(=C2)Cl)C=C(O1)C3CC3.
What is the InChIKey of 7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide?
The InChIKey is DRHOGKRCGPHIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClO3P/c1-2-16-18(15)13-8-11(14)6-5-10(13)7-12(17-18)9-3-4-9/h5-9H,2-4H2,1H3.
What are the key properties of 7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide?
7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide has a molecular weight of 284.67 g/mol, XLogP of 3.00, 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-2,1lambda5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 12119561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).