5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one

C15H19BrClNO — CID 104687775

IUPAC5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)CC1(Cc2ccc(Cl)c(Br)c2)CCC(=O)N1
InChIInChI=1S/C15H19BrClNO/c1-10(2)8-15(6-5-14(19)18-15)9-11-3-4-13(17)12(16)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyAUXNSTLIIHOELJ-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.34
Rot. Bonds4

About 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one

5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 104687775) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
PubChem CID104687775
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)CC1(Cc2ccc(Cl)c(Br)c2)CCC(=O)N1
InChIInChI=1S/C15H19BrClNO/c1-10(2)8-15(6-5-14(19)18-15)9-11-3-4-13(17)12(16)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyAUXNSTLIIHOELJ-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one (CID 104687775) is 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one is CC(C)CC1(Cc2ccc(Cl)c(Br)c2)CCC(=O)N1.
What is the InChIKey of 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is AUXNSTLIIHOELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-10(2)8-15(6-5-14(19)18-15)9-11-3-4-13(17)12(16)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 344.68 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 104687775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).