2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide

C19H18Br2N2O2 — CID 21176835

IUPAC2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide
SMILESCOc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2COCC3)cc1.[Br-]
InChIInChI=1S/C19H18BrN2O2.BrH/c1-23-17-8-6-16(7-9-17)22-18(14-2-4-15(20)5-3-14)12-21-10-11-24-13-19(21)22;/h2-9,12H,10-11,13H2,1H3;1H/q+1;/p-1
InChIKeyOWBQFWXEUBCCBO-UHFFFAOYSA-M
MW466.17 g/mol
LogP0.74
Rot. Bonds3

About 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide

2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide (PubChem CID 21176835) has the molecular formula C19H18Br2N2O2 and a molecular weight of 466.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide
PubChem CID21176835
Molecular FormulaC19H18Br2N2O2
Molecular Weight466.17 g/mol
Exact Mass463.97
IUPAC Name2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide
SMILESCOc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2COCC3)cc1.[Br-]
InChIInChI=1S/C19H18BrN2O2.BrH/c1-23-17-8-6-16(7-9-17)22-18(14-2-4-15(20)5-3-14)12-21-10-11-24-13-19(21)22;/h2-9,12H,10-11,13H2,1H3;1H/q+1;/p-1
InChIKeyOWBQFWXEUBCCBO-UHFFFAOYSA-M
XLogP0.74
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.17
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-5-[5-(4-bromophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-1-(4-methoxyphenyl)pyrrole
CID 86230996
2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
CID 126956852
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
CID 126958327
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)phenyl]-5-methylpyrrole
CID 22387522
3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 58997471
1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
CID 21178831
1-(4-bromophenyl)-2-(4-methoxyphenyl)-5-propylpyrrole
CID 22387550
2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
CID 45052932
1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 3351226
2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole
CID 101384824
N-[5-(4-bromophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]-4,6-dimethylpyrimidin-2-amine
CID 17121989
7-(4-bromophenyl)-5-(4-methoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
CID 12005867

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide?
The IUPAC name of 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide (CID 21176835) is 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide.
What is the SMILES notation for 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide?
The canonical SMILES for 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide is COc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2COCC3)cc1.[Br-].
What is the InChIKey of 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide?
The InChIKey is OWBQFWXEUBCCBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18BrN2O2.BrH/c1-23-17-8-6-16(7-9-17)22-18(14-2-4-15(20)5-3-14)12-21-10-11-24-13-19(21)22;/h2-9,12H,10-11,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide?
2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide has a molecular weight of 466.17 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide is sourced from PubChem (CID 21176835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).