4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one

C10H18BrNO2 — CID 130524503

IUPAC4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one
SMILESCC(C)(CBr)CN1CCOCCC1=O
InChIInChI=1S/C10H18BrNO2/c1-10(2,7-11)8-12-4-6-14-5-3-9(12)13/h3-8H2,1-2H3
InChIKeyUGIAKVRLMFLEFM-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.66
Rot. Bonds3

About 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one

4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one (PubChem CID 130524503) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one
PubChem CID130524503
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Name4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one
SMILESCC(C)(CBr)CN1CCOCCC1=O
InChIInChI=1S/C10H18BrNO2/c1-10(2,7-11)8-12-4-6-14-5-3-9(12)13/h3-8H2,1-2H3
InChIKeyUGIAKVRLMFLEFM-UHFFFAOYSA-N
XLogP1.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-2,2-dimethylpropyl)morpholine-3,5-dione
CID 64994662
4-(2,2-dimethylpropyl)morpholin-3-one
CID 59172197
4-[2-(methylamino)ethyl]-1,4-oxazepan-5-one
CID 130524511
4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane
CID 64997840
1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511296
1-(2,2-dimethylhexyl)pyrrolidin-2-one
CID 129135840
4-[2-methyl-2-(4-methylphenyl)propyl]morpholin-3-one
CID 59020126
4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,4-oxazepan-5-one
CID 112738938
4-(4-amino-3,3-dimethylbutyl)morpholin-3-one
CID 79469345
1-(2-hydroxy-2-methylpropyl)piperidin-2-one
CID 83816285
4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one
CID 72940136
1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-tert-butylazepan-2-one
CID 65007024

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one?
The IUPAC name of 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one (CID 130524503) is 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one.
What is the SMILES notation for 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one?
The canonical SMILES for 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one is CC(C)(CBr)CN1CCOCCC1=O.
What is the InChIKey of 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one?
The InChIKey is UGIAKVRLMFLEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-10(2,7-11)8-12-4-6-14-5-3-9(12)13/h3-8H2,1-2H3.
What are the key properties of 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one?
4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one has a molecular weight of 264.16 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepan-5-one is sourced from PubChem (CID 130524503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).