4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one

C13H16BrNO — CID 66107216

IUPAC4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one
SMILESCCC1NC(=O)CC1(C)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-3-11-13(2,8-12(16)15-11)9-5-4-6-10(14)7-9/h4-7,11H,3,8H2,1-2H3,(H,15,16)
InChIKeyRHHYOQHVSPZRDG-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.01
Rot. Bonds2

About 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one

4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one (PubChem CID 66107216) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one
PubChem CID66107216
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one
SMILESCCC1NC(=O)CC1(C)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-3-11-13(2,8-12(16)15-11)9-5-4-6-10(14)7-9/h4-7,11H,3,8H2,1-2H3,(H,15,16)
InChIKeyRHHYOQHVSPZRDG-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one?
The IUPAC name of 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one (CID 66107216) is 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one.
What is the SMILES notation for 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one?
The canonical SMILES for 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one is CCC1NC(=O)CC1(C)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one?
The InChIKey is RHHYOQHVSPZRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-3-11-13(2,8-12(16)15-11)9-5-4-6-10(14)7-9/h4-7,11H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one?
4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one has a molecular weight of 282.18 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one is sourced from PubChem (CID 66107216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).