3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione

C11H12N3O5P — CID 68765486

IUPAC3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione
SMILESNC=CCP(=O)(O)O.O=C1N=c2ccccc2=NC1=O
InChIInChI=1S/C8H4N2O2.C3H8NO3P/c11-7-8(12)10-6-4-2-1-3-5(6)9-7;4-2-1-3-8(5,6)7/h1-4H;1-2H,3-4H2,(H2,5,6,7)
InChIKeyRUYUYCLOTNLSHX-UHFFFAOYSA-N
MW297.21 g/mol
LogP-1.37
Rot. Bonds2

About 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione

3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione (PubChem CID 68765486) has the molecular formula C11H12N3O5P and a molecular weight of 297.21 g/mol. Its IUPAC name is 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione.

Molecular Properties

Compound Name3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione
PubChem CID68765486
Molecular FormulaC11H12N3O5P
Molecular Weight297.21 g/mol
Exact Mass297.05
IUPAC Name3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione
SMILESNC=CCP(=O)(O)O.O=C1N=c2ccccc2=NC1=O
InChIInChI=1S/C8H4N2O2.C3H8NO3P/c11-7-8(12)10-6-4-2-1-3-5(6)9-7;4-2-1-3-8(5,6)7/h1-4H;1-2H,3-4H2,(H2,5,6,7)
InChIKeyRUYUYCLOTNLSHX-UHFFFAOYSA-N
XLogP-1.37
TPSA142.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phosphonobut-2-enylphosphonic acid
CID 54391538
[(E)-4-phosphonobut-2-enyl]phosphonic acid
CID 19104465
4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid
CID 164617083
[[3-(diphosphonomethyl)quinoxalin-2-yl]-phosphonomethyl]phosphonic acid
CID 18957679
azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
CID 21123143
2-[2-(3-aminoprop-2-enyl)phenyl]acetic acid
CID 66815445
2H-benzotriazole;formaldehyde;phosphoric acid
CID 172709237
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
[(E)-2,6-diphosphonohex-4-en-2-yl]phosphonic acid
CID 130302903
[(Z)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphonic acid
CID 50993876
2-(3-aminoprop-2-enyl)benzoic acid
CID 66692932
3-aminoprop-2-enoxy(phenyl)borinic acid
CID 67976047

Frequently Asked Questions

What is the IUPAC name of 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione?
The IUPAC name of 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione (CID 68765486) is 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione.
What is the SMILES notation for 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione?
The canonical SMILES for 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione is NC=CCP(=O)(O)O.O=C1N=c2ccccc2=NC1=O.
What is the InChIKey of 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione?
The InChIKey is RUYUYCLOTNLSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2.C3H8NO3P/c11-7-8(12)10-6-4-2-1-3-5(6)9-7;4-2-1-3-8(5,6)7/h1-4H;1-2H,3-4H2,(H2,5,6,7).
What are the key properties of 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione?
3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione has a molecular weight of 297.21 g/mol, XLogP of -1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoprop-2-enylphosphonic acid;quinoxaline-2,3-dione is sourced from PubChem (CID 68765486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).