2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C7H12BrNO2 — CID 63680489

IUPAC2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CBr)N1CCCC1CO
InChIInChI=1S/C7H12BrNO2/c8-4-7(11)9-3-1-2-6(9)5-10/h6,10H,1-5H2
InChIKeyOANGBOHFWQHOTP-UHFFFAOYSA-N
MW222.08 g/mol
LogP0.36
Rot. Bonds2

About 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 63680489) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID63680489
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CBr)N1CCCC1CO
InChIInChI=1S/C7H12BrNO2/c8-4-7(11)9-3-1-2-6(9)5-10/h6,10H,1-5H2
InChIKeyOANGBOHFWQHOTP-UHFFFAOYSA-N
XLogP0.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
CID 61409516
3,3,3-trifluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79029042
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
2-bromo-1-(2-propylpiperidin-1-yl)ethanone
CID 83053246
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107217978

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 63680489) is 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CBr)N1CCCC1CO.
What is the InChIKey of 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OANGBOHFWQHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c8-4-7(11)9-3-1-2-6(9)5-10/h6,10H,1-5H2.
What are the key properties of 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 222.08 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 63680489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).