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

C13H18BrNO — CID 116791196

IUPAC2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Br)c(C)n1CC1CC1
InChIInChI=1S/C13H18BrNO/c1-8-6-12(13(16)9(2)14)10(3)15(8)7-11-4-5-11/h6,9,11H,4-5,7H2,1-3H3
InChIKeyPCGODZHJNHVIQE-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.48
Rot. Bonds4

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

2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 116791196) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID116791196
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Br)c(C)n1CC1CC1
InChIInChI=1S/C13H18BrNO/c1-8-6-12(13(16)9(2)14)10(3)15(8)7-11-4-5-11/h6,9,11H,4-5,7H2,1-3H3
InChIKeyPCGODZHJNHVIQE-UHFFFAOYSA-N
XLogP3.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.48
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]butan-1-one
CID 116791195
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
5-bromo-1-[1-[1-(cyclobutylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one
CID 139467221
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201
N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97224102
N-[(1S,2R)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97224104
2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid
CID 107295139
5-bromo-1-[1-[2,5-dimethyl-1-(oxan-3-ylmethyl)pyrrol-3-yl]-1-oxopropan-2-yl]pyridin-2-one
CID 139467805
(4R)-3-[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
CID 95325679
[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 56779470
ethyl 1-[[4-[cyclohexyl(methyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 20917621
2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
CID 116791161

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 116791196) is 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one is Cc1cc(C(=O)C(C)Br)c(C)n1CC1CC1.
What is the InChIKey of 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is PCGODZHJNHVIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-8-6-12(13(16)9(2)14)10(3)15(8)7-11-4-5-11/h6,9,11H,4-5,7H2,1-3H3.
What are the key properties of 2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
2-bromo-1-[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 284.20 g/mol, XLogP of 3.48, 4 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]propan-1-one is sourced from PubChem (CID 116791196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).