3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide

C18H18BrClN2O2 — CID 15516985

IUPAC3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide
SMILESOC1(c2ccc(Cl)cc2)CN(c2ccccc2)C2=[N+]1CCOC2.[Br-]
InChIInChI=1S/C18H18ClN2O2.BrH/c19-15-8-6-14(7-9-15)18(22)13-20(16-4-2-1-3-5-16)17-12-23-11-10-21(17)18;/h1-9,22H,10-13H2;1H/q+1;/p-1
InChIKeyXAFDMWRXLPZIJJ-UHFFFAOYSA-M
MW409.71 g/mol
LogP-0.55
Rot. Bonds2

About 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide

3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide (PubChem CID 15516985) has the molecular formula C18H18BrClN2O2 and a molecular weight of 409.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide
PubChem CID15516985
Molecular FormulaC18H18BrClN2O2
Molecular Weight409.71 g/mol
Exact Mass408.02
IUPAC Name3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide
SMILESOC1(c2ccc(Cl)cc2)CN(c2ccccc2)C2=[N+]1CCOC2.[Br-]
InChIInChI=1S/C18H18ClN2O2.BrH/c19-15-8-6-14(7-9-15)18(22)13-20(16-4-2-1-3-5-16)17-12-23-11-10-21(17)18;/h1-9,22H,10-13H2;1H/q+1;/p-1
InChIKeyXAFDMWRXLPZIJJ-UHFFFAOYSA-M
XLogP-0.55
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.71
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide?
The IUPAC name of 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide (CID 15516985) is 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide?
The canonical SMILES for 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide is OC1(c2ccc(Cl)cc2)CN(c2ccccc2)C2=[N+]1CCOC2.[Br-].
What is the InChIKey of 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide?
The InChIKey is XAFDMWRXLPZIJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClN2O2.BrH/c19-15-8-6-14(7-9-15)18(22)13-20(16-4-2-1-3-5-16)17-12-23-11-10-21(17)18;/h1-9,22H,10-13H2;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide?
3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide has a molecular weight of 409.71 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-phenyl-2,5,6,8-tetrahydroimidazo[2,1-c][1,4]oxazin-4-ium-3-ol bromide is sourced from PubChem (CID 15516985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).