2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C15H24ClNO2 — CID 114114248

IUPAC2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCOCC(C(C)C)n1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C15H24ClNO2/c1-6-19-9-14(10(2)3)17-11(4)7-13(12(17)5)15(18)8-16/h7,10,14H,6,8-9H2,1-5H3
InChIKeyUUHRGNMRYFNHGH-UHFFFAOYSA-N
MW285.82 g/mol
LogP3.76
Rot. Bonds7

About 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 114114248) has the molecular formula C15H24ClNO2 and a molecular weight of 285.82 g/mol. Its IUPAC name is 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID114114248
Molecular FormulaC15H24ClNO2
Molecular Weight285.82 g/mol
Exact Mass285.15
IUPAC Name2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCOCC(C(C)C)n1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C15H24ClNO2/c1-6-19-9-14(10(2)3)17-11(4)7-13(12(17)5)15(18)8-16/h7,10,14H,6,8-9H2,1-5H3
InChIKeyUUHRGNMRYFNHGH-UHFFFAOYSA-N
XLogP3.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 53.76
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

2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid
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2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
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2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
CID 106330600
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CID 110654057
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 110656134
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 114114248) is 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is CCOCC(C(C)C)n1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is UUHRGNMRYFNHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2/c1-6-19-9-14(10(2)3)17-11(4)7-13(12(17)5)15(18)8-16/h7,10,14H,6,8-9H2,1-5H3.
What are the key properties of 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 285.82 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 114114248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).