(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide

C14H11Br3N2O3 — CID 162163658

IUPAC(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide
SMILESO=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2cc[nH+]cc21.[Br-]
InChIInChI=1S/C14H10Br2N2O3.BrH/c15-9-5-8(6-10(16)13(9)19)14(20)18-3-4-21-12-1-2-17-7-11(12)18;/h1-2,5-7,19H,3-4H2;1H
InChIKeyAZWCPZMCZWTHFE-UHFFFAOYSA-N
MW494.97 g/mol
LogP-0.23
Rot. Bonds1

About (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide

(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide (PubChem CID 162163658) has the molecular formula C14H11Br3N2O3 and a molecular weight of 494.97 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide
PubChem CID162163658
Molecular FormulaC14H11Br3N2O3
Molecular Weight494.97 g/mol
Exact Mass491.83
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide
SMILESO=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2cc[nH+]cc21.[Br-]
InChIInChI=1S/C14H10Br2N2O3.BrH/c15-9-5-8(6-10(16)13(9)19)14(20)18-3-4-21-12-1-2-17-7-11(12)18;/h1-2,5-7,19H,3-4H2;1H
InChIKeyAZWCPZMCZWTHFE-UHFFFAOYSA-N
XLogP-0.23
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-6-ium-4-yl)methanone bromide?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide (CID 162163658) is (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide is O=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2cc[nH+]cc21.[Br-].
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide?
The InChIKey is AZWCPZMCZWTHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O3.BrH/c15-9-5-8(6-10(16)13(9)19)14(20)18-3-4-21-12-1-2-17-7-11(12)18;/h1-2,5-7,19H,3-4H2;1H.
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide?
(3,5-dibromo-4-hydroxyphenyl)-(2,3-dihydropyrido[4,3-b][1,4]oxazin-6-ium-4-yl)methanone bromide has a molecular weight of 494.97 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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-6-ium-4-yl)methanone bromide is sourced from PubChem (CID 162163658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).