1-acetyl-3-bromopyrrolidin-2-one

C6H8BrNO2 — CID 22247802

IUPAC1-acetyl-3-bromopyrrolidin-2-one
SMILESCC(=O)N1CCC(Br)C1=O
InChIInChI=1S/C6H8BrNO2/c1-4(9)8-3-2-5(7)6(8)10/h5H,2-3H2,1H3
InChIKeyOPXMLIIAAYXBAD-UHFFFAOYSA-N
MW206.04 g/mol
LogP0.53
Rot. Bonds

About 1-acetyl-3-bromopyrrolidin-2-one

1-acetyl-3-bromopyrrolidin-2-one (PubChem CID 22247802) has the molecular formula C6H8BrNO2 and a molecular weight of 206.04 g/mol. Its IUPAC name is 1-acetyl-3-bromopyrrolidin-2-one.

Molecular Properties

Compound Name1-acetyl-3-bromopyrrolidin-2-one
PubChem CID22247802
Molecular FormulaC6H8BrNO2
Molecular Weight206.04 g/mol
Exact Mass204.97
IUPAC Name1-acetyl-3-bromopyrrolidin-2-one
SMILESCC(=O)N1CCC(Br)C1=O
InChIInChI=1S/C6H8BrNO2/c1-4(9)8-3-2-5(7)6(8)10/h5H,2-3H2,1H3
InChIKeyOPXMLIIAAYXBAD-UHFFFAOYSA-N
XLogP0.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.04
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-acetyl-3-bromopyrrolidin-2-one?
The IUPAC name of 1-acetyl-3-bromopyrrolidin-2-one (CID 22247802) is 1-acetyl-3-bromopyrrolidin-2-one.
What is the SMILES notation for 1-acetyl-3-bromopyrrolidin-2-one?
The canonical SMILES for 1-acetyl-3-bromopyrrolidin-2-one is CC(=O)N1CCC(Br)C1=O.
What is the InChIKey of 1-acetyl-3-bromopyrrolidin-2-one?
The InChIKey is OPXMLIIAAYXBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrNO2/c1-4(9)8-3-2-5(7)6(8)10/h5H,2-3H2,1H3.
What are the key properties of 1-acetyl-3-bromopyrrolidin-2-one?
1-acetyl-3-bromopyrrolidin-2-one has a molecular weight of 206.04 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-bromopyrrolidin-2-one is sourced from PubChem (CID 22247802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).