3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C7H10BrNO4S — CID 131207169

IUPAC3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1CN(S(=O)(=O)CBr)C2
InChIInChI=1S/C7H10BrNO4S/c8-4-14(12,13)9-2-5-1-7(5,3-9)6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyNLGICXIQPNFIQR-UHFFFAOYSA-N
MW284.13 g/mol
LogP0.08
Rot. Bonds3

About 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 131207169) has the molecular formula C7H10BrNO4S and a molecular weight of 284.13 g/mol. Its IUPAC name is 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID131207169
Molecular FormulaC7H10BrNO4S
Molecular Weight284.13 g/mol
Exact Mass282.95
IUPAC Name3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1CN(S(=O)(=O)CBr)C2
InChIInChI=1S/C7H10BrNO4S/c8-4-14(12,13)9-2-5-1-7(5,3-9)6(10)11/h5H,1-4H2,(H,10,11)
InChIKeyNLGICXIQPNFIQR-UHFFFAOYSA-N
XLogP0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 50.08
H-Bond Donors ≤ 51
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 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 131207169) is 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is O=C(O)C12CC1CN(S(=O)(=O)CBr)C2.
What is the InChIKey of 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is NLGICXIQPNFIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO4S/c8-4-14(12,13)9-2-5-1-7(5,3-9)6(10)11/h5H,1-4H2,(H,10,11).
What are the key properties of 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 284.13 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 131207169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).