7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium

C12H13BrN2O5P+ — CID 174411799

IUPAC7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium
SMILESC=CCCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.O=[P+](O)O
InChIInChI=1S/C12H11BrN2O2.HO3P/c1-2-3-4-7-5-8(13)6-9-10(7)15-12(17)11(16)14-9;1-4(2)3/h2,5-6H,1,3-4H2,(H,14,16)(H,15,17);(H-,1,2,3)/p+1
InChIKeyBTPBBCHAHUEIOM-UHFFFAOYSA-O
MW376.12 g/mol
LogP1.73
Rot. Bonds3

About 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium

7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium (PubChem CID 174411799) has the molecular formula C12H13BrN2O5P+ and a molecular weight of 376.12 g/mol. Its IUPAC name is 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Name7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium
PubChem CID174411799
Molecular FormulaC12H13BrN2O5P+
Molecular Weight376.12 g/mol
Exact Mass374.97
IUPAC Name7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium
SMILESC=CCCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.O=[P+](O)O
InChIInChI=1S/C12H11BrN2O2.HO3P/c1-2-3-4-7-5-8(13)6-9-10(7)15-12(17)11(16)14-9;1-4(2)3/h2,5-6H,1,3-4H2,(H,14,16)(H,15,17);(H-,1,2,3)/p+1
InChIKeyBTPBBCHAHUEIOM-UHFFFAOYSA-O
XLogP1.73
TPSA123.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium?
The IUPAC name of 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium (CID 174411799) is 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium.
What is the SMILES notation for 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium?
The canonical SMILES for 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium is C=CCCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.O=[P+](O)O.
What is the InChIKey of 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium?
The InChIKey is BTPBBCHAHUEIOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11BrN2O2.HO3P/c1-2-3-4-7-5-8(13)6-9-10(7)15-12(17)11(16)14-9;1-4(2)3/h2,5-6H,1,3-4H2,(H,14,16)(H,15,17);(H-,1,2,3)/p+1.
What are the key properties of 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium?
7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium has a molecular weight of 376.12 g/mol, XLogP of 1.73, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-but-3-enyl-1,4-dihydroquinoxaline-2,3-dione;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 174411799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).