1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione

C14H16BrNO3 — CID 79180750

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCOc1ccc(Br)c(CN2C(=O)C(C)C(C)C2=O)c1
InChIInChI=1S/C14H16BrNO3/c1-8-9(2)14(18)16(13(8)17)7-10-6-11(19-3)4-5-12(10)15/h4-6,8-9H,7H2,1-3H3
InChIKeySBNWMTIXMKZGAA-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.60
Rot. Bonds3

About 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 79180750) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID79180750
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCOc1ccc(Br)c(CN2C(=O)C(C)C(C)C2=O)c1
InChIInChI=1S/C14H16BrNO3/c1-8-9(2)14(18)16(13(8)17)7-10-6-11(19-3)4-5-12(10)15/h4-6,8-9H,7H2,1-3H3
InChIKeySBNWMTIXMKZGAA-UHFFFAOYSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 65326077
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylpyrrolidin-2-one
CID 104512444
1-[(2-bromo-5-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 65327229
1-[(2-bromo-5-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 65326183
1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropylpiperazine-2,5-dione
CID 65331613
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propylimidazol-2-one
CID 80582220
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 65325926
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119
1-[(2-bromo-5-methoxyphenyl)methyl]-2-methylpiperazine
CID 65323068
trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
CID 95387471

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 79180750) is 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione is COc1ccc(Br)c(CN2C(=O)C(C)C(C)C2=O)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is SBNWMTIXMKZGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8-9(2)14(18)16(13(8)17)7-10-6-11(19-3)4-5-12(10)15/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 326.19 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 79180750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).