(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid

C14H12Br2N2O7S — CID 44608872

IUPAC(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid
SMILESO=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2ccncc21.O=S(=O)(O)O
InChIInChI=1S/C14H10Br2N2O3.H2O4S/c15-9-5-8(6-10(16)13(9)19)14(20)18-3-4-21-12-1-2-17-7-11(12)18;1-5(2,3)4/h1-2,5-7,19H,3-4H2;(H2,1,2,3,4)
InChIKeyVGCHTCDDUSPXPR-UHFFFAOYSA-N
MW512.13 g/mol
LogP2.70
Rot. Bonds1

About (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid

(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid (PubChem CID 44608872) has the molecular formula C14H12Br2N2O7S and a molecular weight of 512.13 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid
PubChem CID44608872
Molecular FormulaC14H12Br2N2O7S
Molecular Weight512.13 g/mol
Exact Mass509.87
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid
SMILESO=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2ccncc21.O=S(=O)(O)O
InChIInChI=1S/C14H10Br2N2O3.H2O4S/c15-9-5-8(6-10(16)13(9)19)14(20)18-3-4-21-12-1-2-17-7-11(12)18;1-5(2,3)4/h1-2,5-7,19H,3-4H2;(H2,1,2,3,4)
InChIKeyVGCHTCDDUSPXPR-UHFFFAOYSA-N
XLogP2.70
TPSA137.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.13
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid (CID 44608872) is (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid is O=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2ccncc21.O=S(=O)(O)O.
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid?
The InChIKey is VGCHTCDDUSPXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O3.H2O4S/c15-9-5-8(6-10(16)13(9)19)14(20)18-3-4-21-12-1-2-17-7-11(12)18;1-5(2,3)4/h1-2,5-7,19H,3-4H2;(H2,1,2,3,4).
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid?
(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid has a molecular weight of 512.13 g/mol, XLogP of 2.70, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)methanone;sulfuric acid is sourced from PubChem (CID 44608872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).