1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone

C15H20BrNO — CID 83218859

IUPAC1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone
SMILESCCC1CCC(C)N1c1cc(Br)ccc1C(C)=O
InChIInChI=1S/C15H20BrNO/c1-4-13-7-5-10(2)17(13)15-9-12(16)6-8-14(15)11(3)18/h6,8-10,13H,4-5,7H2,1-3H3
InChIKeyLZONCKVFCIDHAT-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.42
Rot. Bonds3

About 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone

1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone (PubChem CID 83218859) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone
PubChem CID83218859
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone
SMILESCCC1CCC(C)N1c1cc(Br)ccc1C(C)=O
InChIInChI=1S/C15H20BrNO/c1-4-13-7-5-10(2)17(13)15-9-12(16)6-8-14(15)11(3)18/h6,8-10,13H,4-5,7H2,1-3H3
InChIKeyLZONCKVFCIDHAT-UHFFFAOYSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone (CID 83218859) is 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone is CCC1CCC(C)N1c1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone?
The InChIKey is LZONCKVFCIDHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-4-13-7-5-10(2)17(13)15-9-12(16)6-8-14(15)11(3)18/h6,8-10,13H,4-5,7H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone?
1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone has a molecular weight of 310.24 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 83218859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).