2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide

C13H14Br2INO — CID 114026531

IUPAC2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H14Br2INO/c1-17(7-8-4-9(14)5-8)13(18)11-6-10(16)2-3-12(11)15/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyOTJQBTRXCNTRHS-UHFFFAOYSA-N
MW486.97 g/mol
LogP4.30
Rot. Bonds3

About 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide

2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide (PubChem CID 114026531) has the molecular formula C13H14Br2INO and a molecular weight of 486.97 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide
PubChem CID114026531
Molecular FormulaC13H14Br2INO
Molecular Weight486.97 g/mol
Exact Mass484.85
IUPAC Name2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide
SMILESCN(CC1CC(Br)C1)C(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H14Br2INO/c1-17(7-8-4-9(14)5-8)13(18)11-6-10(16)2-3-12(11)15/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyOTJQBTRXCNTRHS-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 102808059
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
CID 80672604
2-bromo-N-cyclopropyl-N-(cyclopropylmethyl)-5-iodobenzamide
CID 113364301
2-bromo-5-iodo-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 113363621
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 80672115
6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 115354532
2-bromo-4-chloro-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide
CID 114025196
4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide
CID 80672305
N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide
CID 80672182
2-bromo-5-iodo-N-methyl-N-(4-methylcyclohexyl)benzamide
CID 114027530

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide?
The IUPAC name of 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide (CID 114026531) is 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide is CN(CC1CC(Br)C1)C(=O)c1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide?
The InChIKey is OTJQBTRXCNTRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2INO/c1-17(7-8-4-9(14)5-8)13(18)11-6-10(16)2-3-12(11)15/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide?
2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide has a molecular weight of 486.97 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide is sourced from PubChem (CID 114026531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).