2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one

C10H18BrNO2 — CID 62854837

IUPAC2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCCCC1CO
InChIInChI=1S/C10H18BrNO2/c1-2-9(11)10(14)12-6-4-3-5-8(12)7-13/h8-9,13H,2-7H2,1H3
InChIKeySGJYTANKUNOWNF-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.53
Rot. Bonds3

About 2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one

2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 62854837) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
PubChem CID62854837
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Name2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESCCC(Br)C(=O)N1CCCCC1CO
InChIInChI=1S/C10H18BrNO2/c1-2-9(11)10(14)12-6-4-3-5-8(12)7-13/h8-9,13H,2-7H2,1H3
InChIKeySGJYTANKUNOWNF-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.53
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-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one (CID 62854837) is 2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one is CCC(Br)C(=O)N1CCCCC1CO.
What is the InChIKey of 2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is SGJYTANKUNOWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-2-9(11)10(14)12-6-4-3-5-8(12)7-13/h8-9,13H,2-7H2,1H3.
What are the key properties of 2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one?
2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 264.16 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 62854837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).