5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide

C13H14BrClINO2 — CID 106300421

IUPAC5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide
SMILESO=C(NC1(CCl)CCOCC1)c1cc(Br)ccc1I
InChIInChI=1S/C13H14BrClINO2/c14-9-1-2-11(16)10(7-9)12(18)17-13(8-15)3-5-19-6-4-13/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyREVYSURBOGCMHU-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.57
Rot. Bonds3

About 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide

5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide (PubChem CID 106300421) has the molecular formula C13H14BrClINO2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide.

Molecular Properties

Compound Name5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide
PubChem CID106300421
Molecular FormulaC13H14BrClINO2
Molecular Weight458.52 g/mol
Exact Mass456.89
IUPAC Name5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide
SMILESO=C(NC1(CCl)CCOCC1)c1cc(Br)ccc1I
InChIInChI=1S/C13H14BrClINO2/c14-9-1-2-11(16)10(7-9)12(18)17-13(8-15)3-5-19-6-4-13/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyREVYSURBOGCMHU-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide
CID 106300373
5-bromo-N-[1-(hydroxymethyl)cyclopentyl]-2-iodobenzamide
CID 62517913
N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
N-[4-(chloromethyl)oxan-4-yl]-3-iodobenzamide
CID 106300481
5-chloro-N-[4-(chloromethyl)oxan-4-yl]furan-2-carboxamide
CID 106300283
4-bromo-N-[1-(chloromethyl)cyclopentyl]-2-hydroxybenzamide
CID 113272413
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563
2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298468
N-[4-(chloromethyl)oxan-4-yl]-2,5-dimethylfuran-3-carboxamide
CID 106300278
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
5-bromo-2-chloro-N-(4-methyloxan-4-yl)benzamide
CID 115759553

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide?
The IUPAC name of 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide (CID 106300421) is 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide.
What is the SMILES notation for 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide?
The canonical SMILES for 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide is O=C(NC1(CCl)CCOCC1)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide?
The InChIKey is REVYSURBOGCMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClINO2/c14-9-1-2-11(16)10(7-9)12(18)17-13(8-15)3-5-19-6-4-13/h1-2,7H,3-6,8H2,(H,17,18).
What are the key properties of 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide?
5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide has a molecular weight of 458.52 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-iodobenzamide is sourced from PubChem (CID 106300421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).