2-bromo-1-pyrrolidin-1-ylethanone

C6H10BrNO — CID 11106188

IUPAC2-bromo-1-pyrrolidin-1-ylethanone
SMILESO=C(CBr)N1CCCC1
InChIInChI=1S/C6H10BrNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2
InChIKeySPHXSIXITGVYAA-UHFFFAOYSA-N
MW192.06 g/mol
LogP1.00
Rot. Bonds1

About 2-bromo-1-pyrrolidin-1-ylethanone

2-bromo-1-pyrrolidin-1-ylethanone (PubChem CID 11106188) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is 2-bromo-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-bromo-1-pyrrolidin-1-ylethanone
PubChem CID11106188
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name2-bromo-1-pyrrolidin-1-ylethanone
SMILESO=C(CBr)N1CCCC1
InChIInChI=1S/C6H10BrNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2
InChIKeySPHXSIXITGVYAA-UHFFFAOYSA-N
XLogP1.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 51.00
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

1-(Bromomethyl)pyrrolidin-2-one
CID 13266828
3-Bromo-1-methylpyrrolidin-2-one
CID 11182954
1-(2-Bromoethyl)pyrrolidin-2-one
CID 14114199
3-Bromo-1-ethylpyrrolidin-2-one
CID 13900227
2-Bromo-2-methyl-1-(pyrrolidin-1-yl)propan-1-one
CID 57634300
3-Bromo-1-(pyrrolidin-1-yl)propan-1-one
CID 82108592
2-Bromo-2,2-difluoro-1-(pyrrolidin-1-yl)ethanone
CID 69671577
1-(2-Bromopropanoyl)pyrrolidine
CID 566673
1-(Bromoacetyl)pyrrolidin-2-one
CID 45081009
2-Bromo-1-(3-fluoropyrrolidin-1-yl)ethanone
CID 141121351
2-Bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone
CID 130631721
2,3-Dibromo-1-pyrrolidin-1-ylpropan-1-one
CID 23250131

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-bromo-1-pyrrolidin-1-ylethanone (CID 11106188) is 2-bromo-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-bromo-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-bromo-1-pyrrolidin-1-ylethanone is O=C(CBr)N1CCCC1.
What is the InChIKey of 2-bromo-1-pyrrolidin-1-ylethanone?
The InChIKey is SPHXSIXITGVYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2.
What are the key properties of 2-bromo-1-pyrrolidin-1-ylethanone?
2-bromo-1-pyrrolidin-1-ylethanone has a molecular weight of 192.06 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 11106188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).