2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one

C10H18BrNO — CID 114328908

IUPAC2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCC1(C)CCN(C(=O)C(C)(C)Br)C1
InChIInChI=1S/C10H18BrNO/c1-9(2)5-6-12(7-9)8(13)10(3,4)11/h5-7H2,1-4H3
InChIKeyXJSFXFPTDADDMC-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.42
Rot. Bonds1

About 2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one

2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one (PubChem CID 114328908) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one
PubChem CID114328908
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCC1(C)CCN(C(=O)C(C)(C)Br)C1
InChIInChI=1S/C10H18BrNO/c1-9(2)5-6-12(7-9)8(13)10(3,4)11/h5-7H2,1-4H3
InChIKeyXJSFXFPTDADDMC-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one (CID 114328908) is 2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one is CC1(C)CCN(C(=O)C(C)(C)Br)C1.
What is the InChIKey of 2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one?
The InChIKey is XJSFXFPTDADDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-9(2)5-6-12(7-9)8(13)10(3,4)11/h5-7H2,1-4H3.
What are the key properties of 2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one?
2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one has a molecular weight of 248.16 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 114328908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).