2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide

C12H14BrNO2 — CID 19694270

IUPAC2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
SMILESO=C(CBr)NC1CCCOc2ccccc21
InChIInChI=1S/C12H14BrNO2/c13-8-12(15)14-10-5-3-7-16-11-6-2-1-4-9(10)11/h1-2,4,6,10H,3,5,7-8H2,(H,14,15)
InChIKeyFBBIFIBVOSUOAI-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.41
Rot. Bonds2

About 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide

2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide (PubChem CID 19694270) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
PubChem CID19694270
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
SMILESO=C(CBr)NC1CCCOc2ccccc21
InChIInChI=1S/C12H14BrNO2/c13-8-12(15)14-10-5-3-7-16-11-6-2-1-4-9(10)11/h1-2,4,6,10H,3,5,7-8H2,(H,14,15)
InChIKeyFBBIFIBVOSUOAI-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.41
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

N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
2-[(1R)-cyclopent-2-en-1-yl]-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278359
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912
3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110025166
2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278358
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 127266589
2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 138998260
2-amino-2-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide;hydrochloride
CID 119310398
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119268905
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide?
The IUPAC name of 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide (CID 19694270) is 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide.
What is the SMILES notation for 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide?
The canonical SMILES for 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide is O=C(CBr)NC1CCCOc2ccccc21.
What is the InChIKey of 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide?
The InChIKey is FBBIFIBVOSUOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-8-12(15)14-10-5-3-7-16-11-6-2-1-4-9(10)11/h1-2,4,6,10H,3,5,7-8H2,(H,14,15).
What are the key properties of 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide?
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide has a molecular weight of 284.15 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide is sourced from PubChem (CID 19694270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).