2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one

C11H20BrNO2 — CID 107216671

IUPAC2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one
SMILESCCCC1(O)CN(C(=O)C(Br)C(C)C)C1
InChIInChI=1S/C11H20BrNO2/c1-4-5-11(15)6-13(7-11)10(14)9(12)8(2)3/h8-9,15H,4-7H2,1-3H3
InChIKeyHHEZAABLJOPSSV-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.78
Rot. Bonds4

About 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one

2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one (PubChem CID 107216671) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one
PubChem CID107216671
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one
SMILESCCCC1(O)CN(C(=O)C(Br)C(C)C)C1
InChIInChI=1S/C11H20BrNO2/c1-4-5-11(15)6-13(7-11)10(14)9(12)8(2)3/h8-9,15H,4-7H2,1-3H3
InChIKeyHHEZAABLJOPSSV-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.78
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 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one (CID 107216671) is 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one is CCCC1(O)CN(C(=O)C(Br)C(C)C)C1.
What is the InChIKey of 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one?
The InChIKey is HHEZAABLJOPSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-4-5-11(15)6-13(7-11)10(14)9(12)8(2)3/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one?
2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one has a molecular weight of 278.19 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 107216671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).