2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone

C8H14BrNO2 — CID 63679456

IUPAC2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CBr)N1CCC(CO)CC1
InChIInChI=1S/C8H14BrNO2/c9-5-8(12)10-3-1-7(6-11)2-4-10/h7,11H,1-6H2
InChIKeyMJYZRJROQVFAKU-UHFFFAOYSA-N
MW236.11 g/mol
LogP0.61
Rot. Bonds2

About 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone

2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 63679456) has the molecular formula C8H14BrNO2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID63679456
Molecular FormulaC8H14BrNO2
Molecular Weight236.11 g/mol
Exact Mass235.02
IUPAC Name2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CBr)N1CCC(CO)CC1
InChIInChI=1S/C8H14BrNO2/c9-5-8(12)10-3-1-7(6-11)2-4-10/h7,11H,1-6H2
InChIKeyMJYZRJROQVFAKU-UHFFFAOYSA-N
XLogP0.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 50.61
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-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 63679456) is 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CBr)N1CCC(CO)CC1.
What is the InChIKey of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is MJYZRJROQVFAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2/c9-5-8(12)10-3-1-7(6-11)2-4-10/h7,11H,1-6H2.
What are the key properties of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 236.11 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 63679456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).