6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane

C9H18BrNO2 — CID 130874691

IUPAC6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane
SMILESCOCC(C)N1CCOCC(Br)C1
InChIInChI=1S/C9H18BrNO2/c1-8(6-12-2)11-3-4-13-7-9(10)5-11/h8-9H,3-7H2,1-2H3
InChIKeyUHMRIHXGJJYUQS-UHFFFAOYSA-N
MW252.15 g/mol
LogP1.12
Rot. Bonds3

About 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane

6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane (PubChem CID 130874691) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane.

Molecular Properties

Compound Name6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane
PubChem CID130874691
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Name6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane
SMILESCOCC(C)N1CCOCC(Br)C1
InChIInChI=1S/C9H18BrNO2/c1-8(6-12-2)11-3-4-13-7-9(10)5-11/h8-9H,3-7H2,1-2H3
InChIKeyUHMRIHXGJJYUQS-UHFFFAOYSA-N
XLogP1.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane?
The IUPAC name of 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane (CID 130874691) is 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane.
What is the SMILES notation for 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane?
The canonical SMILES for 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane is COCC(C)N1CCOCC(Br)C1.
What is the InChIKey of 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane?
The InChIKey is UHMRIHXGJJYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-8(6-12-2)11-3-4-13-7-9(10)5-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane?
6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane has a molecular weight of 252.15 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(1-methoxypropan-2-yl)-1,4-oxazepane is sourced from PubChem (CID 130874691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).