2-bromo-3-iodo-N-(oxan-4-yl)benzamide

C12H13BrINO2 — CID 171921430

IUPAC2-bromo-3-iodo-N-(oxan-4-yl)benzamide
SMILESO=C(NC1CCOCC1)c1cccc(I)c1Br
InChIInChI=1S/C12H13BrINO2/c13-11-9(2-1-3-10(11)14)12(16)15-8-4-6-17-7-5-8/h1-3,8H,4-7H2,(H,15,16)
InChIKeyLVCVAHPIKXMBPO-UHFFFAOYSA-N
MW410.05 g/mol
LogP2.96
Rot. Bonds2

About 2-bromo-3-iodo-N-(oxan-4-yl)benzamide

2-bromo-3-iodo-N-(oxan-4-yl)benzamide (PubChem CID 171921430) has the molecular formula C12H13BrINO2 and a molecular weight of 410.05 g/mol. Its IUPAC name is 2-bromo-3-iodo-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name2-bromo-3-iodo-N-(oxan-4-yl)benzamide
PubChem CID171921430
Molecular FormulaC12H13BrINO2
Molecular Weight410.05 g/mol
Exact Mass408.92
IUPAC Name2-bromo-3-iodo-N-(oxan-4-yl)benzamide
SMILESO=C(NC1CCOCC1)c1cccc(I)c1Br
InChIInChI=1S/C12H13BrINO2/c13-11-9(2-1-3-10(11)14)12(16)15-8-4-6-17-7-5-8/h1-3,8H,4-7H2,(H,15,16)
InChIKeyLVCVAHPIKXMBPO-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.05
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-(oxan-4-yl)benzamide
CID 61063086
N-cyclopropyl-2-hydroxy-3-iodobenzamide
CID 57086606
2,4-dibromo-N-(oxan-4-yl)benzamide
CID 103882568
N-(oxan-4-yl)-2-propan-2-ylbenzamide
CID 177167403
3-fluoro-2-(methylamino)-N-(oxan-4-yl)benzamide
CID 62660307
2-bromo-N-(oxolan-3-yl)pyridine-3-carboxamide
CID 103839457
5-bromo-2-fluoro-N-(oxan-4-yl)benzamide
CID 43610272
2-(oxan-4-ylcarbamoyl)-6-phenylbenzoic acid
CID 123160028
2-fluoro-3-methyl-N-(oxepan-4-yl)benzamide
CID 136520781
2-ethenyl-3-methyl-N-(oxan-4-yl)benzamide
CID 169452441
2-bromo-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 107983181
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-iodo-N-(oxan-4-yl)benzamide?
The IUPAC name of 2-bromo-3-iodo-N-(oxan-4-yl)benzamide (CID 171921430) is 2-bromo-3-iodo-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 2-bromo-3-iodo-N-(oxan-4-yl)benzamide?
The canonical SMILES for 2-bromo-3-iodo-N-(oxan-4-yl)benzamide is O=C(NC1CCOCC1)c1cccc(I)c1Br.
What is the InChIKey of 2-bromo-3-iodo-N-(oxan-4-yl)benzamide?
The InChIKey is LVCVAHPIKXMBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO2/c13-11-9(2-1-3-10(11)14)12(16)15-8-4-6-17-7-5-8/h1-3,8H,4-7H2,(H,15,16).
What are the key properties of 2-bromo-3-iodo-N-(oxan-4-yl)benzamide?
2-bromo-3-iodo-N-(oxan-4-yl)benzamide has a molecular weight of 410.05 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-iodo-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 171921430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).