3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C11H10BrNO3S — CID 102689780

IUPAC3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C11H10BrNO3S/c12-6-3-7(17-5-6)4-13-10(14)8-1-2-9(16-8)11(13)15/h3,5,8-9H,1-2,4H2
InChIKeyKGDBXYBJEJMXDS-UHFFFAOYSA-N
MW316.18 g/mol
LogP1.93
Rot. Bonds2

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

3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689780) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689780
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C11H10BrNO3S/c12-6-3-7(17-5-6)4-13-10(14)8-1-2-9(16-8)11(13)15/h3,5,8-9H,1-2,4H2
InChIKeyKGDBXYBJEJMXDS-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689780) is 3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(O2)C(=O)N1Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is KGDBXYBJEJMXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c12-6-3-7(17-5-6)4-13-10(14)8-1-2-9(16-8)11(13)15/h3,5,8-9H,1-2,4H2.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 316.18 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).