3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one

C9H14BrNO — CID 114619151

IUPAC3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one
SMILESC=C(C)CN1CCCC(Br)C1=O
InChIInChI=1S/C9H14BrNO/c1-7(2)6-11-5-3-4-8(10)9(11)12/h8H,1,3-6H2,2H3
InChIKeyDXYPGAXWHMRPJM-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.95
Rot. Bonds2

About 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one

3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one (PubChem CID 114619151) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one
PubChem CID114619151
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one
SMILESC=C(C)CN1CCCC(Br)C1=O
InChIInChI=1S/C9H14BrNO/c1-7(2)6-11-5-3-4-8(10)9(11)12/h8H,1,3-6H2,2H3
InChIKeyDXYPGAXWHMRPJM-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 114619338
3-(ethylamino)-1-(2-methylprop-2-enyl)pyrrolidin-2-one
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(3R)-3-bromo-1-ethylpyrrolidin-2-one
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3-amino-1-(2-oxopropyl)piperidin-2-one
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N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide
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1-[2-(aminomethyl)prop-2-enyl]-3-methylpiperidin-2-one
CID 103073008
3-bromo-1-(2,2,3,3-tetrafluoropropyl)piperidin-2-one
CID 106292732
3-bromo-1-[(2-methylthiolan-2-yl)methyl]piperidin-2-one
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2-[2-(3-bromo-2-oxopiperidin-1-yl)ethoxy]acetamide
CID 106240255
3-bromo-1-hex-5-ynylpiperidin-2-one
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CID 104751665

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one?
The IUPAC name of 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one (CID 114619151) is 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one.
What is the SMILES notation for 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one?
The canonical SMILES for 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one is C=C(C)CN1CCCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one?
The InChIKey is DXYPGAXWHMRPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-7(2)6-11-5-3-4-8(10)9(11)12/h8H,1,3-6H2,2H3.
What are the key properties of 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one?
3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one has a molecular weight of 232.12 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one is sourced from PubChem (CID 114619151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).