2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one

C10H18BrNO2 — CID 131207158

IUPAC2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCCOC(C)(C)C1
InChIInChI=1S/C10H18BrNO2/c1-8(11)9(13)12-5-4-6-14-10(2,3)7-12/h8H,4-7H2,1-3H3
InChIKeyJDHXRQOIHQINAC-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.80
Rot. Bonds1

About 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one

2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one (PubChem CID 131207158) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one
PubChem CID131207158
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Name2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCCOC(C)(C)C1
InChIInChI=1S/C10H18BrNO2/c1-8(11)9(13)12-5-4-6-14-10(2,3)7-12/h8H,4-7H2,1-3H3
InChIKeyJDHXRQOIHQINAC-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one (CID 131207158) is 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one is CC(Br)C(=O)N1CCCOC(C)(C)C1.
What is the InChIKey of 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is JDHXRQOIHQINAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-8(11)9(13)12-5-4-6-14-10(2,3)7-12/h8H,4-7H2,1-3H3.
What are the key properties of 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one?
2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 264.16 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,2-dimethyl-1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 131207158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).