3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one

C14H22ClNO — CID 116791144

IUPAC3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)CCCl)c(C)n1CCC(C)C
InChIInChI=1S/C14H22ClNO/c1-10(2)6-8-16-11(3)9-13(12(16)4)14(17)5-7-15/h9-10H,5-8H2,1-4H3
InChIKeyGTKHYYTXQHALIG-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.96
Rot. Bonds6

About 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one

3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one (PubChem CID 116791144) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
PubChem CID116791144
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)CCCl)c(C)n1CCC(C)C
InChIInChI=1S/C14H22ClNO/c1-10(2)6-8-16-11(3)9-13(12(16)4)14(17)5-7-15/h9-10H,5-8H2,1-4H3
InChIKeyGTKHYYTXQHALIG-UHFFFAOYSA-N
XLogP3.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.96
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

1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 78880776
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 43030327
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318085
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701623
methyl N-[4-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
CID 52688678
2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone
CID 55325776
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368208
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4839540
3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]-1-phenylimidazolidine-2,4-dione
CID 60519577
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone
CID 113225827
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500525
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)ethanone
CID 51125929

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one (CID 116791144) is 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one is Cc1cc(C(=O)CCCl)c(C)n1CCC(C)C.
What is the InChIKey of 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one?
The InChIKey is GTKHYYTXQHALIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-10(2)6-8-16-11(3)9-13(12(16)4)14(17)5-7-15/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one?
3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one has a molecular weight of 255.79 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 116791144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).