5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one

C16H21Br2NO2 — CID 104687753

IUPAC5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCOc1c(Br)cc(Br)cc1CC1(CC(C)C)CCC(=O)N1
InChIInChI=1S/C16H21Br2NO2/c1-10(2)8-16(5-4-14(20)19-16)9-11-6-12(17)7-13(18)15(11)21-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyFNZGWNJBRAMHBL-UHFFFAOYSA-N
MW419.16 g/mol
LogP4.46
Rot. Bonds5

About 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one

5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 104687753) has the molecular formula C16H21Br2NO2 and a molecular weight of 419.16 g/mol. Its IUPAC name is 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
PubChem CID104687753
Molecular FormulaC16H21Br2NO2
Molecular Weight419.16 g/mol
Exact Mass416.99
IUPAC Name5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCOc1c(Br)cc(Br)cc1CC1(CC(C)C)CCC(=O)N1
InChIInChI=1S/C16H21Br2NO2/c1-10(2)8-16(5-4-14(20)19-16)9-11-6-12(17)7-13(18)15(11)21-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyFNZGWNJBRAMHBL-UHFFFAOYSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-bromo-4-chlorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
CID 104687775
5-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
CID 104687774
2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine
CID 104688427
5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
CID 104687622
5-[(4-cyclopropylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
CID 104687674
5-[(2,3-dimethoxyphenyl)methyl]-5-ethylpyrrolidin-2-one
CID 104687522
5-(2-methylpropyl)-5-[(1-propylpyrrol-2-yl)methyl]pyrrolidin-2-one
CID 104687738
5-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
CID 104687653
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
5-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
CID 104687733
N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
CID 113244948
1-(3,5-dibromo-2-methoxyphenyl)butan-2-amine
CID 170889165

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one (CID 104687753) is 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one is COc1c(Br)cc(Br)cc1CC1(CC(C)C)CCC(=O)N1.
What is the InChIKey of 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is FNZGWNJBRAMHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO2/c1-10(2)8-16(5-4-14(20)19-16)9-11-6-12(17)7-13(18)15(11)21-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 419.16 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 104687753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).