3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C12H10BrNO3 — CID 102689766

IUPAC3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1ccccc1Br
InChIInChI=1S/C12H10BrNO3/c13-7-3-1-2-4-8(7)14-11(15)9-5-6-10(17-9)12(14)16/h1-4,9-10H,5-6H2
InChIKeyJFXHPGFIKQXMRR-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.87
Rot. Bonds1

About 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689766) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689766
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1ccccc1Br
InChIInChI=1S/C12H10BrNO3/c13-7-3-1-2-4-8(7)14-11(15)9-5-6-10(17-9)12(14)16/h1-4,9-10H,5-6H2
InChIKeyJFXHPGFIKQXMRR-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689766) is 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(O2)C(=O)N1c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is JFXHPGFIKQXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-7-3-1-2-4-8(7)14-11(15)9-5-6-10(17-9)12(14)16/h1-4,9-10H,5-6H2.
What are the key properties of 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 296.12 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).