(2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate

C6H11Cl2O5P — CID 172756407

IUPAC(2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate
SMILESCOOP(=O)(O)OCC1(C)CC1(Cl)Cl
InChIInChI=1S/C6H11Cl2O5P/c1-5(3-6(5,7)8)4-12-14(9,10)13-11-2/h3-4H2,1-2H3,(H,9,10)
InChIKeyLBUOGWLYVTVTDX-UHFFFAOYSA-N
MW265.03 g/mol
LogP2.27
Rot. Bonds5

About (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate

(2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate (PubChem CID 172756407) has the molecular formula C6H11Cl2O5P and a molecular weight of 265.03 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate
PubChem CID172756407
Molecular FormulaC6H11Cl2O5P
Molecular Weight265.03 g/mol
Exact Mass263.97
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate
SMILESCOOP(=O)(O)OCC1(C)CC1(Cl)Cl
InChIInChI=1S/C6H11Cl2O5P/c1-5(3-6(5,7)8)4-12-14(9,10)13-11-2/h3-4H2,1-2H3,(H,9,10)
InChIKeyLBUOGWLYVTVTDX-UHFFFAOYSA-N
XLogP2.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.03
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate (CID 172756407) is (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate is COOP(=O)(O)OCC1(C)CC1(Cl)Cl.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate?
The InChIKey is LBUOGWLYVTVTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl2O5P/c1-5(3-6(5,7)8)4-12-14(9,10)13-11-2/h3-4H2,1-2H3,(H,9,10).
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate?
(2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate has a molecular weight of 265.03 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)methyl methoxy hydrogen phosphate is sourced from PubChem (CID 172756407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).