benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate

C18H16BrI2NO3 — CID 178002856

IUPACbenzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C(c2ccc(Br)cc2)CCOC1(I)I
InChIInChI=1S/C18H16BrI2NO3/c19-15-8-6-14(7-9-15)16-10-11-25-18(20,21)22(16)17(23)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyRUAQGFZLDQXFMF-UHFFFAOYSA-N
MW628.04 g/mol
LogP6.03
Rot. Bonds3

About benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate

benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate (PubChem CID 178002856) has the molecular formula C18H16BrI2NO3 and a molecular weight of 628.04 g/mol. Its IUPAC name is benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate
PubChem CID178002856
Molecular FormulaC18H16BrI2NO3
Molecular Weight628.04 g/mol
Exact Mass626.84
IUPAC Namebenzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C(c2ccc(Br)cc2)CCOC1(I)I
InChIInChI=1S/C18H16BrI2NO3/c19-15-8-6-14(7-9-15)16-10-11-25-18(20,21)22(16)17(23)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyRUAQGFZLDQXFMF-UHFFFAOYSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.04
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate
CID 122428171
benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 169209620
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
CID 59837774
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 71145589
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 118903379
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate?
The IUPAC name of benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate (CID 178002856) is benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate.
What is the SMILES notation for benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate?
The canonical SMILES for benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate is O=C(OCc1ccccc1)N1C(c2ccc(Br)cc2)CCOC1(I)I.
What is the InChIKey of benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate?
The InChIKey is RUAQGFZLDQXFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrI2NO3/c19-15-8-6-14(7-9-15)16-10-11-25-18(20,21)22(16)17(23)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2.
What are the key properties of benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate?
benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate has a molecular weight of 628.04 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-bromophenyl)-2,2-diiodo-1,3-oxazinane-3-carboxylate is sourced from PubChem (CID 178002856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).