2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide

C13H15Br2NO2 — CID 106304763

IUPAC2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
SMILESO=C(NC1(CBr)CCOCC1)c1ccccc1Br
InChIInChI=1S/C13H15Br2NO2/c14-9-13(5-7-18-8-6-13)16-12(17)10-3-1-2-4-11(10)15/h1-4H,5-9H2,(H,16,17)
InChIKeyPZDGDJAJSOMIHO-UHFFFAOYSA-N
MW377.08 g/mol
LogP3.12
Rot. Bonds3

About 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide

2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide (PubChem CID 106304763) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
PubChem CID106304763
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC Name2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
SMILESO=C(NC1(CBr)CCOCC1)c1ccccc1Br
InChIInChI=1S/C13H15Br2NO2/c14-9-13(5-7-18-8-6-13)16-12(17)10-3-1-2-4-11(10)15/h1-4H,5-9H2,(H,16,17)
InChIKeyPZDGDJAJSOMIHO-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-(bromomethyl)oxan-4-yl]-2-fluorobenzamide
CID 114171044
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132
2-bromo-N-(4-cyanooxan-4-yl)benzamide
CID 82308733
3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106548206
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300923
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[4-(bromomethyl)oxan-4-yl]-2-phenylacetamide
CID 106300936
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
3-bromo-N-[1-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 113274839
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
CID 106304683
N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
CID 114170584

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide?
The IUPAC name of 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide (CID 106304763) is 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide?
The canonical SMILES for 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide is O=C(NC1(CBr)CCOCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide?
The InChIKey is PZDGDJAJSOMIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c14-9-13(5-7-18-8-6-13)16-12(17)10-3-1-2-4-11(10)15/h1-4H,5-9H2,(H,16,17).
What are the key properties of 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide?
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide has a molecular weight of 377.08 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide is sourced from PubChem (CID 106304763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).