[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid

C7H12Cl2NO4P — CID 3239295

IUPAC[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid
SMILESCC(C)(C)C(=O)NC(=C(Cl)Cl)P(=O)(O)O
InChIInChI=1S/C7H12Cl2NO4P/c1-7(2,3)6(11)10-5(4(8)9)15(12,13)14/h1-3H3,(H,10,11)(H2,12,13,14)
InChIKeyKWMDRTWSEXHQAL-UHFFFAOYSA-N
MW276.06 g/mol
LogP1.93
Rot. Bonds2

About [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid

[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid (PubChem CID 3239295) has the molecular formula C7H12Cl2NO4P and a molecular weight of 276.06 g/mol. Its IUPAC name is [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid.

Molecular Properties

Compound Name[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid
PubChem CID3239295
Molecular FormulaC7H12Cl2NO4P
Molecular Weight276.06 g/mol
Exact Mass274.99
IUPAC Name[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid
SMILESCC(C)(C)C(=O)NC(=C(Cl)Cl)P(=O)(O)O
InChIInChI=1S/C7H12Cl2NO4P/c1-7(2,3)6(11)10-5(4(8)9)15(12,13)14/h1-3H3,(H,10,11)(H2,12,13,14)
InChIKeyKWMDRTWSEXHQAL-UHFFFAOYSA-N
XLogP1.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid?
The IUPAC name of [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid (CID 3239295) is [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid.
What is the SMILES notation for [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid?
The canonical SMILES for [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid is CC(C)(C)C(=O)NC(=C(Cl)Cl)P(=O)(O)O.
What is the InChIKey of [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid?
The InChIKey is KWMDRTWSEXHQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2NO4P/c1-7(2,3)6(11)10-5(4(8)9)15(12,13)14/h1-3H3,(H,10,11)(H2,12,13,14).
What are the key properties of [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid?
[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid has a molecular weight of 276.06 g/mol, XLogP of 1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]phosphonic acid is sourced from PubChem (CID 3239295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).