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

C14H20BrNO — CID 116791195

IUPAC2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
SMILESCCC(Br)C(=O)c1cc(C)n(CC2CC2)c1C
InChIInChI=1S/C14H20BrNO/c1-4-13(15)14(17)12-7-9(2)16(10(12)3)8-11-5-6-11/h7,11,13H,4-6,8H2,1-3H3
InChIKeyAZQXVAUWOPILSX-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.87
Rot. Bonds5

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

2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one (PubChem CID 116791195) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
PubChem CID116791195
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
SMILESCCC(Br)C(=O)c1cc(C)n(CC2CC2)c1C
InChIInChI=1S/C14H20BrNO/c1-4-13(15)14(17)12-7-9(2)16(10(12)3)8-11-5-6-11/h7,11,13H,4-6,8H2,1-3H3
InChIKeyAZQXVAUWOPILSX-UHFFFAOYSA-N
XLogP3.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]propan-1-one
CID 116791196
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
CID 116791161
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201
N-[(1S,2R)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97224104
N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97224102
2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid
CID 107295139
ethyl 1-[[4-[cyclohexyl(methyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 20917621
(4R)-3-[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
CID 95325679
1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16785578
ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
CID 20917626
5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one
CID 139467805

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one (CID 116791195) is 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one is CCC(Br)C(=O)c1cc(C)n(CC2CC2)c1C.
What is the InChIKey of 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
The InChIKey is AZQXVAUWOPILSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-4-13(15)14(17)12-7-9(2)16(10(12)3)8-11-5-6-11/h7,11,13H,4-6,8H2,1-3H3.
What are the key properties of 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one?
2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one has a molecular weight of 298.22 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one is sourced from PubChem (CID 116791195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).