5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide

C13H15BrINO2 — CID 113258386

IUPAC5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
SMILESC=C(C)COCCNC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C13H15BrINO2/c1-9(2)8-18-6-5-16-13(17)11-7-10(14)3-4-12(11)15/h3-4,7H,1,5-6,8H2,2H3,(H,16,17)
InChIKeyMWYZTPIIIRNHPV-UHFFFAOYSA-N
MW424.08 g/mol
LogP3.38
Rot. Bonds6

About 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide

5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide (PubChem CID 113258386) has the molecular formula C13H15BrINO2 and a molecular weight of 424.08 g/mol. Its IUPAC name is 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
PubChem CID113258386
Molecular FormulaC13H15BrINO2
Molecular Weight424.08 g/mol
Exact Mass422.93
IUPAC Name5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
SMILESC=C(C)COCCNC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C13H15BrINO2/c1-9(2)8-18-6-5-16-13(17)11-7-10(14)3-4-12(11)15/h3-4,7H,1,5-6,8H2,2H3,(H,16,17)
InChIKeyMWYZTPIIIRNHPV-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.08
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-iodo-N-[2-(methylamino)ethyl]benzamide
CID 103806278
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
5-bromo-N-[3-(diethylamino)propyl]-2-iodobenzamide
CID 103600067
2-iodo-3-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 103769451
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
2-chloro-5-hydroxy-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 106502213
2,5-difluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699987
5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588
4-bromo-N-[2-[2-(2-methylprop-2-enoxy)ethylamino]-2-oxoethyl]benzamide
CID 115699642
5-bromo-N-(2-ethylbutyl)-2-iodobenzamide
CID 115612616
2-chloro-4,5-difluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699924
N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide
CID 103806709

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide?
The IUPAC name of 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide (CID 113258386) is 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide.
What is the SMILES notation for 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide?
The canonical SMILES for 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide is C=C(C)COCCNC(=O)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide?
The InChIKey is MWYZTPIIIRNHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO2/c1-9(2)8-18-6-5-16-13(17)11-7-10(14)3-4-12(11)15/h3-4,7H,1,5-6,8H2,2H3,(H,16,17).
What are the key properties of 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide?
5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide has a molecular weight of 424.08 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide is sourced from PubChem (CID 113258386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).