1-(4-bromobutyl)pyrrolidin-2-one

C8H14BrNO — CID 15287841

IUPAC1-(4-bromobutyl)pyrrolidin-2-one
SMILESO=C1CCCN1CCCCBr
InChIInChI=1S/C8H14BrNO/c9-5-1-2-6-10-7-3-4-8(10)11/h1-7H2
InChIKeyIQTHCOQLDAEMIW-UHFFFAOYSA-N
MW220.11 g/mol
LogP1.78
Rot. Bonds4

About 1-(4-bromobutyl)pyrrolidin-2-one

1-(4-bromobutyl)pyrrolidin-2-one (PubChem CID 15287841) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 1-(4-bromobutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromobutyl)pyrrolidin-2-one
PubChem CID15287841
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name1-(4-bromobutyl)pyrrolidin-2-one
SMILESO=C1CCCN1CCCCBr
InChIInChI=1S/C8H14BrNO/c9-5-1-2-6-10-7-3-4-8(10)11/h1-7H2
InChIKeyIQTHCOQLDAEMIW-UHFFFAOYSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromobutyl)pyrrolidin-2-one (CID 15287841) is 1-(4-bromobutyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromobutyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromobutyl)pyrrolidin-2-one is O=C1CCCN1CCCCBr.
What is the InChIKey of 1-(4-bromobutyl)pyrrolidin-2-one?
The InChIKey is IQTHCOQLDAEMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO/c9-5-1-2-6-10-7-3-4-8(10)11/h1-7H2.
What are the key properties of 1-(4-bromobutyl)pyrrolidin-2-one?
1-(4-bromobutyl)pyrrolidin-2-one has a molecular weight of 220.11 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)pyrrolidin-2-one is sourced from PubChem (CID 15287841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).