3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H12BrNO2S — CID 64689131

IUPAC3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3ccc(Br)s3)C(=O)C21
InChIInChI=1S/C12H12BrNO2S/c1-12(2)8-9(12)11(16)14(10(8)15)5-6-3-4-7(13)17-6/h3-4,8-9H,5H2,1-2H3
InChIKeyUZJFVIUPKVGKBJ-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.65
Rot. Bonds2

About 3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64689131) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64689131
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3ccc(Br)s3)C(=O)C21
InChIInChI=1S/C12H12BrNO2S/c1-12(2)8-9(12)11(16)14(10(8)15)5-6-3-4-7(13)17-6/h3-4,8-9H,5H2,1-2H3
InChIKeyUZJFVIUPKVGKBJ-UHFFFAOYSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.65
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-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64689131) is 3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3ccc(Br)s3)C(=O)C21.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is UZJFVIUPKVGKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-12(2)8-9(12)11(16)14(10(8)15)5-6-3-4-7(13)17-6/h3-4,8-9H,5H2,1-2H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 314.20 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64689131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).