2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one

C13H20BrNO2 — CID 116791161

IUPAC2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
SMILESCCC(Br)C(=O)c1cc(C)n(CCOC)c1C
InChIInChI=1S/C13H20BrNO2/c1-5-12(14)13(16)11-8-9(2)15(10(11)3)6-7-17-4/h8,12H,5-7H2,1-4H3
InChIKeyNCCZYGDGVPIFNH-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.11
Rot. Bonds6

About 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one

2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one (PubChem CID 116791161) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
PubChem CID116791161
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
SMILESCCC(Br)C(=O)c1cc(C)n(CCOC)c1C
InChIInChI=1S/C13H20BrNO2/c1-5-12(14)13(16)11-8-9(2)15(10(11)3)6-7-17-4/h8,12H,5-7H2,1-4H3
InChIKeyNCCZYGDGVPIFNH-UHFFFAOYSA-N
XLogP3.11
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
CID 116791195
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
CID 83203189
ethyl 2-amino-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]propanoate
CID 170885860
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7514403
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952215
[4-(2-methoxyethoxy)piperidin-1-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 91918283
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2708674
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8861628
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one (CID 116791161) is 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one is CCC(Br)C(=O)c1cc(C)n(CCOC)c1C.
What is the InChIKey of 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
The InChIKey is NCCZYGDGVPIFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-5-12(14)13(16)11-8-9(2)15(10(11)3)6-7-17-4/h8,12H,5-7H2,1-4H3.
What are the key properties of 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one has a molecular weight of 302.21 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one is sourced from PubChem (CID 116791161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).