1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one

C9H14BrNO2 — CID 130871362

IUPAC1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one
SMILESCCC(Br)C(=O)N1CCC(C)C1=O
InChIInChI=1S/C9H14BrNO2/c1-3-7(10)9(13)11-5-4-6(2)8(11)12/h6-7H,3-5H2,1-2H3
InChIKeyBJMIXEZXMKFREL-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.55
Rot. Bonds2

About 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one

1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one (PubChem CID 130871362) has the molecular formula C9H14BrNO2 and a molecular weight of 248.12 g/mol. Its IUPAC name is 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one
PubChem CID130871362
Molecular FormulaC9H14BrNO2
Molecular Weight248.12 g/mol
Exact Mass247.02
IUPAC Name1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one
SMILESCCC(Br)C(=O)N1CCC(C)C1=O
InChIInChI=1S/C9H14BrNO2/c1-3-7(10)9(13)11-5-4-6(2)8(11)12/h6-7H,3-5H2,1-2H3
InChIKeyBJMIXEZXMKFREL-UHFFFAOYSA-N
XLogP1.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 175290207
1-decanoyl-3-methylpyrrolidin-2-one
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CID 65319513
1-(4-acetylpiperazin-1-yl)-2-bromobutan-1-one
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2-bromo-1-[(3S)-3-hydroxypiperidin-1-yl]butan-1-one
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CID 64681143
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CID 130986072
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CID 107216545

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one (CID 130871362) is 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one is CCC(Br)C(=O)N1CCC(C)C1=O.
What is the InChIKey of 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one?
The InChIKey is BJMIXEZXMKFREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO2/c1-3-7(10)9(13)11-5-4-6(2)8(11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one?
1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one has a molecular weight of 248.12 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobutanoyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 130871362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).