3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one

C9H14ClNO2 — CID 121202165

IUPAC3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
SMILESO=C(CCCl)N1CC2CC(C1)C2O
InChIInChI=1S/C9H14ClNO2/c10-2-1-8(12)11-4-6-3-7(5-11)9(6)13/h6-7,9,13H,1-5H2
InChIKeyWXFWYUBPOUCBGQ-UHFFFAOYSA-N
MW203.67 g/mol
LogP0.45
Rot. Bonds2

About 3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one

3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one (PubChem CID 121202165) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
PubChem CID121202165
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
SMILESO=C(CCCl)N1CC2CC(C1)C2O
InChIInChI=1S/C9H14ClNO2/c10-2-1-8(12)11-4-6-3-7(5-11)9(6)13/h6-7,9,13H,1-5H2
InChIKeyWXFWYUBPOUCBGQ-UHFFFAOYSA-N
XLogP0.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one (CID 121202165) is 3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one is O=C(CCCl)N1CC2CC(C1)C2O.
What is the InChIKey of 3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one?
The InChIKey is WXFWYUBPOUCBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c10-2-1-8(12)11-4-6-3-7(5-11)9(6)13/h6-7,9,13H,1-5H2.
What are the key properties of 3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one?
3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one has a molecular weight of 203.67 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one is sourced from PubChem (CID 121202165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).