5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one

C13H19BrN2O — CID 107909521

IUPAC5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
SMILESO=C(CCCCBr)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C13H19BrN2O/c14-8-2-1-7-13(17)16-10-4-6-12(16)11-5-3-9-15-11/h3,5,9,12,15H,1-2,4,6-8,10H2
InChIKeyUMBNLKGCRWSAEV-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.24
Rot. Bonds5

About 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one

5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 107909521) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
PubChem CID107909521
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
SMILESO=C(CCCCBr)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C13H19BrN2O/c14-8-2-1-7-13(17)16-10-4-6-12(16)11-5-3-9-15-11/h3,5,9,12,15H,1-2,4,6-8,10H2
InChIKeyUMBNLKGCRWSAEV-UHFFFAOYSA-N
XLogP3.24
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
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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Related Compounds

4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 79203455
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CID 60951109
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 79203456
4-(1H-indol-3-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 94787896
2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 94182209
1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione
CID 96556481
2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid
CID 104569593
3-(3-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 80694740
4-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethoxy]benzamide
CID 71936127
2-(2-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 61108059
3-(1H-indol-3-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 94783773

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one (CID 107909521) is 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one is O=C(CCCCBr)N1CCCC1c1ccc[nH]1.
What is the InChIKey of 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is UMBNLKGCRWSAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c14-8-2-1-7-13(17)16-10-4-6-12(16)11-5-3-9-15-11/h3,5,9,12,15H,1-2,4,6-8,10H2.
What are the key properties of 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one?
5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 299.21 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 107909521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).