chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate

C6H15ClNO6P — CID 88924816

IUPACchlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate
SMILESCCOOC(=O)C(C)(C)N.O=P(O)(O)Cl
InChIInChI=1S/C6H13NO3.ClH2O3P/c1-4-9-10-5(8)6(2,3)7;1-5(2,3)4/h4,7H2,1-3H3;(H2,2,3,4)
InChIKeyJGZPYOAVUTWFQU-UHFFFAOYSA-N
MW263.61 g/mol
LogP0.54
Rot. Bonds3

About chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate

chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate (PubChem CID 88924816) has the molecular formula C6H15ClNO6P and a molecular weight of 263.61 g/mol. Its IUPAC name is chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate.

Molecular Properties

Compound Namechlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate
PubChem CID88924816
Molecular FormulaC6H15ClNO6P
Molecular Weight263.61 g/mol
Exact Mass263.03
IUPAC Namechlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate
SMILESCCOOC(=O)C(C)(C)N.O=P(O)(O)Cl
InChIInChI=1S/C6H13NO3.ClH2O3P/c1-4-9-10-5(8)6(2,3)7;1-5(2,3)4/h4,7H2,1-3H3;(H2,2,3,4)
InChIKeyJGZPYOAVUTWFQU-UHFFFAOYSA-N
XLogP0.54
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.61
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate?
The IUPAC name of chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate (CID 88924816) is chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate.
What is the SMILES notation for chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate?
The canonical SMILES for chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate is CCOOC(=O)C(C)(C)N.O=P(O)(O)Cl.
What is the InChIKey of chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate?
The InChIKey is JGZPYOAVUTWFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3.ClH2O3P/c1-4-9-10-5(8)6(2,3)7;1-5(2,3)4/h4,7H2,1-3H3;(H2,2,3,4).
What are the key properties of chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate?
chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate has a molecular weight of 263.61 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate is sourced from PubChem (CID 88924816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).