[(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol

C7H10BrNO — CID 137440930

IUPAC[(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol
SMILESCN1C[C@@H](C#CBr)[C@@H]1CO
InChIInChI=1S/C7H10BrNO/c1-9-4-6(2-3-8)7(9)5-10/h6-7,10H,4-5H2,1H3/t6-,7+/m1/s1
InChIKeyPDSKFJOXZJSMJQ-RQJHMYQMSA-N
MW204.07 g/mol
LogP0.26
Rot. Bonds1

About [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol

[(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol (PubChem CID 137440930) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol
PubChem CID137440930
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name[(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol
SMILESCN1C[C@@H](C#CBr)[C@@H]1CO
InChIInChI=1S/C7H10BrNO/c1-9-4-6(2-3-8)7(9)5-10/h6-7,10H,4-5H2,1H3/t6-,7+/m1/s1
InChIKeyPDSKFJOXZJSMJQ-RQJHMYQMSA-N
XLogP0.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol?
The IUPAC name of [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol (CID 137440930) is [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol.
What is the SMILES notation for [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol?
The canonical SMILES for [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol is CN1C[C@@H](C#CBr)[C@@H]1CO.
What is the InChIKey of [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol?
The InChIKey is PDSKFJOXZJSMJQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-9-4-6(2-3-8)7(9)5-10/h6-7,10H,4-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol?
[(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol has a molecular weight of 204.07 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2-bromoethynyl)-1-methylazetidin-2-yl]methanol is sourced from PubChem (CID 137440930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).