[(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid

C7H10NO4P — CID 153349111

IUPAC[(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid
SMILESCC(=O)/N=C(C=O)/C=C/P(O)CO
InChIInChI=1S/C7H10NO4P/c1-6(11)8-7(4-9)2-3-13(12)5-10/h2-4,10,12H,5H2,1H3/b3-2+,8-7-
InChIKeyWDZHNYVZJXXEQU-GYUIPEHASA-N
MW203.13 g/mol
LogP0.03
Rot. Bonds4

About [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid

[(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid (PubChem CID 153349111) has the molecular formula C7H10NO4P and a molecular weight of 203.13 g/mol. Its IUPAC name is [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid.

Molecular Properties

Compound Name[(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid
PubChem CID153349111
Molecular FormulaC7H10NO4P
Molecular Weight203.13 g/mol
Exact Mass203.03
IUPAC Name[(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid
SMILESCC(=O)/N=C(C=O)/C=C/P(O)CO
InChIInChI=1S/C7H10NO4P/c1-6(11)8-7(4-9)2-3-13(12)5-10/h2-4,10,12H,5H2,1H3/b3-2+,8-7-
InChIKeyWDZHNYVZJXXEQU-GYUIPEHASA-N
XLogP0.03
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.13
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid?
The IUPAC name of [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid (CID 153349111) is [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid.
What is the SMILES notation for [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid?
The canonical SMILES for [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid is CC(=O)/N=C(C=O)/C=C/P(O)CO.
What is the InChIKey of [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid?
The InChIKey is WDZHNYVZJXXEQU-GYUIPEHASA-N. The full InChI is InChI=1S/C7H10NO4P/c1-6(11)8-7(4-9)2-3-13(12)5-10/h2-4,10,12H,5H2,1H3/b3-2+,8-7-.
What are the key properties of [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid?
[(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid has a molecular weight of 203.13 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-acetylimino-4-oxobut-1-enyl]-(hydroxymethyl)phosphinous acid is sourced from PubChem (CID 153349111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).