[(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol

C6H8BrNO — CID 126651508

IUPAC[(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol
SMILESOC[C@H]1NC[C@@H]1C#CBr
InChIInChI=1S/C6H8BrNO/c7-2-1-5-3-8-6(5)4-9/h5-6,8-9H,3-4H2/t5-,6+/m0/s1
InChIKeyNKDANLGMZGACHB-NTSWFWBYSA-N
MW190.04 g/mol
LogP-0.08
Rot. Bonds1

About [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol

[(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol (PubChem CID 126651508) has the molecular formula C6H8BrNO and a molecular weight of 190.04 g/mol. Its IUPAC name is [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol
PubChem CID126651508
Molecular FormulaC6H8BrNO
Molecular Weight190.04 g/mol
Exact Mass188.98
IUPAC Name[(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol
SMILESOC[C@H]1NC[C@@H]1C#CBr
InChIInChI=1S/C6H8BrNO/c7-2-1-5-3-8-6(5)4-9/h5-6,8-9H,3-4H2/t5-,6+/m0/s1
InChIKeyNKDANLGMZGACHB-NTSWFWBYSA-N
XLogP-0.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.04
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
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 [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol (CID 126651508) is [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol is OC[C@H]1NC[C@@H]1C#CBr.
What is the InChIKey of [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol?
The InChIKey is NKDANLGMZGACHB-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H8BrNO/c7-2-1-5-3-8-6(5)4-9/h5-6,8-9H,3-4H2/t5-,6+/m0/s1.
What are the key properties of [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol?
[(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol has a molecular weight of 190.04 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-bromoethynyl)azetidin-2-yl]methanol is sourced from PubChem (CID 126651508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).