3-bromo-1-(5-methylhexyl)pyrrolidin-2-one

C11H20BrNO — CID 115326986

IUPAC3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
SMILESCC(C)CCCCN1CCC(Br)C1=O
InChIInChI=1S/C11H20BrNO/c1-9(2)5-3-4-7-13-8-6-10(12)11(13)14/h9-10H,3-8H2,1-2H3
InChIKeyFIPMUGKKDJFBTA-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.81
Rot. Bonds5

About 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one

3-bromo-1-(5-methylhexyl)pyrrolidin-2-one (PubChem CID 115326986) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
PubChem CID115326986
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
SMILESCC(C)CCCCN1CCC(Br)C1=O
InChIInChI=1S/C11H20BrNO/c1-9(2)5-3-4-7-13-8-6-10(12)11(13)14/h9-10H,3-8H2,1-2H3
InChIKeyFIPMUGKKDJFBTA-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one
CID 104766118
3-amino-1-(4-methylpentyl)pyrrolidin-2-one
CID 63004038
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one
CID 115522365
3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one
CID 64584028
(3R)-3-bromo-1-ethylpyrrolidin-2-one
CID 86332494
N-[2-(3-bromo-2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 63789994
methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate
CID 124508781
3-bromo-1-(4-hydroxy-2-methylbutyl)pyrrolidin-2-one
CID 66108240
3-ethyl-1-(10-methyldodecyl)pyrrolidin-2-one
CID 143942584
1-methyl-3-(5-methylhexyl)imidazolidin-2-one
CID 167272324
1-(5-methylhexyl)pyrrolidine-2,3-dione
CID 115325851

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one (CID 115326986) is 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one is CC(C)CCCCN1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one?
The InChIKey is FIPMUGKKDJFBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-9(2)5-3-4-7-13-8-6-10(12)11(13)14/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one?
3-bromo-1-(5-methylhexyl)pyrrolidin-2-one has a molecular weight of 262.19 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-methylhexyl)pyrrolidin-2-one is sourced from PubChem (CID 115326986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).