2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one

C9H14BrNO2 — CID 107905419

IUPAC2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESCC(Br)C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H14BrNO2/c1-6(10)9(12)11-4-7-2-3-8(5-11)13-7/h6-8H,2-5H2,1H3
InChIKeyLLIAMPRAMJHEEO-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.16
Rot. Bonds1

About 2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one

2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one (PubChem CID 107905419) has the molecular formula C9H14BrNO2 and a molecular weight of 248.12 g/mol. Its IUPAC name is 2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
PubChem CID107905419
Molecular FormulaC9H14BrNO2
Molecular Weight248.12 g/mol
Exact Mass247.02
IUPAC Name2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESCC(Br)C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H14BrNO2/c1-6(10)9(12)11-4-7-2-3-8(5-11)13-7/h6-8H,2-5H2,1H3
InChIKeyLLIAMPRAMJHEEO-UHFFFAOYSA-N
XLogP1.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.16
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one (CID 107905419) is 2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one is CC(Br)C(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one?
The InChIKey is LLIAMPRAMJHEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO2/c1-6(10)9(12)11-4-7-2-3-8(5-11)13-7/h6-8H,2-5H2,1H3.
What are the key properties of 2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one?
2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one has a molecular weight of 248.12 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one is sourced from PubChem (CID 107905419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).