1-(2-Bromopropanoyl)pyrrolidine

C7H12BrNO — CID 566673

IUPAC2-bromo-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)Br
InChIInChI=1S/C7H12BrNO/c1-6(8)7(10)9-4-2-3-5-9/h6H,2-5H2,1H3
InChIKeyNAADBKOUMIMVHO-UHFFFAOYSA-N
MW206.08 g/mol
LogP1.40
Rot. Bonds1

About 1-(2-Bromopropanoyl)pyrrolidine

1-(2-Bromopropanoyl)pyrrolidine (PubChem CID 566673) has the molecular formula C7H12BrNO and a molecular weight of 206.08 g/mol. Its IUPAC name is 2-bromo-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(2-Bromopropanoyl)pyrrolidine
PubChem CID566673
Molecular FormulaC7H12BrNO
Molecular Weight206.08 g/mol
Exact Mass205.01
IUPAC Name2-bromo-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)Br
InChIInChI=1S/C7H12BrNO/c1-6(8)7(10)9-4-2-3-5-9/h6H,2-5H2,1H3
InChIKeyNAADBKOUMIMVHO-UHFFFAOYSA-N
XLogP1.40
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity132

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-Bromopropanoyl)pyrrolidine?
The IUPAC name of 1-(2-Bromopropanoyl)pyrrolidine (CID 566673) is 2-bromo-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(2-Bromopropanoyl)pyrrolidine?
The canonical SMILES for 1-(2-Bromopropanoyl)pyrrolidine is CC(C(=O)N1CCCC1)Br.
What is the InChIKey of 1-(2-Bromopropanoyl)pyrrolidine?
The InChIKey is NAADBKOUMIMVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO/c1-6(8)7(10)9-4-2-3-5-9/h6H,2-5H2,1H3.
What are the key properties of 1-(2-Bromopropanoyl)pyrrolidine?
1-(2-Bromopropanoyl)pyrrolidine has a molecular weight of 206.08 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-Bromopropanoyl)pyrrolidine is sourced from PubChem (CID 566673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).