3-bromo-1-cyclobutylpyrrolidin-2-one

C8H12BrNO — CID 63788586

IUPAC3-bromo-1-cyclobutylpyrrolidin-2-one
SMILESO=C1C(Br)CCN1C1CCC1
InChIInChI=1S/C8H12BrNO/c9-7-4-5-10(8(7)11)6-2-1-3-6/h6-7H,1-5H2
InChIKeyQOHXJUILJIYNTK-UHFFFAOYSA-N
MW218.09 g/mol
LogP1.53
Rot. Bonds1

About 3-bromo-1-cyclobutylpyrrolidin-2-one

3-bromo-1-cyclobutylpyrrolidin-2-one (PubChem CID 63788586) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is 3-bromo-1-cyclobutylpyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-cyclobutylpyrrolidin-2-one
PubChem CID63788586
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name3-bromo-1-cyclobutylpyrrolidin-2-one
SMILESO=C1C(Br)CCN1C1CCC1
InChIInChI=1S/C8H12BrNO/c9-7-4-5-10(8(7)11)6-2-1-3-6/h6-7H,1-5H2
InChIKeyQOHXJUILJIYNTK-UHFFFAOYSA-N
XLogP1.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-1-methylpyrrolidin-2-one
CID 11182954
3-Bromo-1-cyclopropylpyrrolidin-2-one
CID 10798210
3-Bromo-1-ethylpyrrolidin-2-one
CID 13900227
3-Bromo-1-tert-butylpyrrolidin-2-one
CID 63787867
3-Bromo-1-(propan-2-yl)pyrrolidin-2-one
CID 63788047
3-Bromo-1-(4,4,4-trifluorobutan-2-yl)pyrrolidin-2-one
CID 105932822
3-Bromo-1-(3-fluoropropyl)pyrrolidin-2-one
CID 130504699
3-Bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one
CID 131107242
3-Bromo-1-butylpyrrolidin-2-one
CID 10822770
1-(4-Bromobutyl)pyrrolidin-2-one
CID 15287841
N-isobutyl-3-bromopyrrolidine-2-one
CID 23303156
(3R)-3-bromo-1-methylpyrrolidin-2-one
CID 93477302

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-cyclobutylpyrrolidin-2-one?
The IUPAC name of 3-bromo-1-cyclobutylpyrrolidin-2-one (CID 63788586) is 3-bromo-1-cyclobutylpyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-cyclobutylpyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-cyclobutylpyrrolidin-2-one is O=C1C(Br)CCN1C1CCC1.
What is the InChIKey of 3-bromo-1-cyclobutylpyrrolidin-2-one?
The InChIKey is QOHXJUILJIYNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO/c9-7-4-5-10(8(7)11)6-2-1-3-6/h6-7H,1-5H2.
What are the key properties of 3-bromo-1-cyclobutylpyrrolidin-2-one?
3-bromo-1-cyclobutylpyrrolidin-2-one has a molecular weight of 218.09 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-cyclobutylpyrrolidin-2-one is sourced from PubChem (CID 63788586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).