[(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid

C10H9N2O5P — CID 67641592

IUPAC[(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid
SMILESO=c1[nH]c2cccc(/C=C/P(=O)(O)O)c2[nH]c1=O
InChIInChI=1S/C10H9N2O5P/c13-9-10(14)12-8-6(4-5-18(15,16)17)2-1-3-7(8)11-9/h1-5H,(H,11,13)(H,12,14)(H2,15,16,17)/b5-4+
InChIKeyBABPOUFHWOCNNS-SNAWJCMRSA-N
MW268.16 g/mol
LogP0.36
Rot. Bonds2

About [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid

[(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid (PubChem CID 67641592) has the molecular formula C10H9N2O5P and a molecular weight of 268.16 g/mol. Its IUPAC name is [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid
PubChem CID67641592
Molecular FormulaC10H9N2O5P
Molecular Weight268.16 g/mol
Exact Mass268.02
IUPAC Name[(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid
SMILESO=c1[nH]c2cccc(/C=C/P(=O)(O)O)c2[nH]c1=O
InChIInChI=1S/C10H9N2O5P/c13-9-10(14)12-8-6(4-5-18(15,16)17)2-1-3-7(8)11-9/h1-5H,(H,11,13)(H,12,14)(H2,15,16,17)/b5-4+
InChIKeyBABPOUFHWOCNNS-SNAWJCMRSA-N
XLogP0.36
TPSA123.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid (CID 67641592) is [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid is O=c1[nH]c2cccc(/C=C/P(=O)(O)O)c2[nH]c1=O.
What is the InChIKey of [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid?
The InChIKey is BABPOUFHWOCNNS-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H9N2O5P/c13-9-10(14)12-8-6(4-5-18(15,16)17)2-1-3-7(8)11-9/h1-5H,(H,11,13)(H,12,14)(H2,15,16,17)/b5-4+.
What are the key properties of [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid?
[(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid has a molecular weight of 268.16 g/mol, XLogP of 0.36, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenyl]phosphonic acid is sourced from PubChem (CID 67641592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).