[(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid

C18H16N3O6P — CID 126704556

IUPAC[(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid
SMILESNn1c(=O)c(/C=C/P(=O)(O)OCOC(=O)c2ccccc2)nc2ccccc21
InChIInChI=1S/C18H16N3O6P/c19-21-16-9-5-4-8-14(16)20-15(17(21)22)10-11-28(24,25)27-12-26-18(23)13-6-2-1-3-7-13/h1-11H,12,19H2,(H,24,25)/b11-10+
InChIKeyPXNOAPMUFOJLFD-ZHACJKMWSA-N
MW401.32 g/mol
LogP2.10
Rot. Bonds6

About [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid

[(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid (PubChem CID 126704556) has the molecular formula C18H16N3O6P and a molecular weight of 401.32 g/mol. Its IUPAC name is [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid
PubChem CID126704556
Molecular FormulaC18H16N3O6P
Molecular Weight401.32 g/mol
Exact Mass401.08
IUPAC Name[(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid
SMILESNn1c(=O)c(/C=C/P(=O)(O)OCOC(=O)c2ccccc2)nc2ccccc21
InChIInChI=1S/C18H16N3O6P/c19-21-16-9-5-4-8-14(16)20-15(17(21)22)10-11-28(24,25)27-12-26-18(23)13-6-2-1-3-7-13/h1-11H,12,19H2,(H,24,25)/b11-10+
InChIKeyPXNOAPMUFOJLFD-ZHACJKMWSA-N
XLogP2.10
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid?
The IUPAC name of [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid (CID 126704556) is [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid.
What is the SMILES notation for [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid?
The canonical SMILES for [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid is Nn1c(=O)c(/C=C/P(=O)(O)OCOC(=O)c2ccccc2)nc2ccccc21.
What is the InChIKey of [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid?
The InChIKey is PXNOAPMUFOJLFD-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16N3O6P/c19-21-16-9-5-4-8-14(16)20-15(17(21)22)10-11-28(24,25)27-12-26-18(23)13-6-2-1-3-7-13/h1-11H,12,19H2,(H,24,25)/b11-10+.
What are the key properties of [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid?
[(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid has a molecular weight of 401.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-amino-3-oxoquinoxalin-2-yl)ethenyl]-(benzoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 126704556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).