4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one

C13H18ClNO — CID 105400949

IUPAC4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one
SMILESCc1cc(C(=O)CCCCl)c(C)n1C1CC1
InChIInChI=1S/C13H18ClNO/c1-9-8-12(13(16)4-3-7-14)10(2)15(9)11-5-6-11/h8,11H,3-7H2,1-2H3
InChIKeyWZPSAYWQNMOYEJ-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.64
Rot. Bonds5

About 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one

4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one (PubChem CID 105400949) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one
PubChem CID105400949
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one
SMILESCc1cc(C(=O)CCCCl)c(C)n1C1CC1
InChIInChI=1S/C13H18ClNO/c1-9-8-12(13(16)4-3-7-14)10(2)15(9)11-5-6-11/h8,11H,3-7H2,1-2H3
InChIKeyWZPSAYWQNMOYEJ-UHFFFAOYSA-N
XLogP3.64
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.64
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-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 43615551
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
CID 82493930
2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
CID 63549900
2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone
CID 63361574
2-(4-chloro-2-methylphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110656262
2-(3-chlorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110656226
5,6-dichloro-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
CID 7880241
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate
CID 2321557
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654526

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one (CID 105400949) is 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one is Cc1cc(C(=O)CCCCl)c(C)n1C1CC1.
What is the InChIKey of 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one?
The InChIKey is WZPSAYWQNMOYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-8-12(13(16)4-3-7-14)10(2)15(9)11-5-6-11/h8,11H,3-7H2,1-2H3.
What are the key properties of 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one?
4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one has a molecular weight of 239.75 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one is sourced from PubChem (CID 105400949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).