1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione

C12H11BrN2O4 — CID 114048693

IUPAC1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2Br)C1=O
InChIInChI=1S/C12H11BrN2O4/c1-7-5-10(16)14(12(7)17)6-8-3-2-4-9(11(8)13)15(18)19/h2-4,7H,5-6H2,1H3
InChIKeyHYTBRBABADDYND-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.25
Rot. Bonds3

About 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione

1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 114048693) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione
PubChem CID114048693
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2Br)C1=O
InChIInChI=1S/C12H11BrN2O4/c1-7-5-10(16)14(12(7)17)6-8-3-2-4-9(11(8)13)15(18)19/h2-4,7H,5-6H2,1H3
InChIKeyHYTBRBABADDYND-UHFFFAOYSA-N
XLogP2.25
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 114332824
1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
CID 114048666
1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
CID 114048691
2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 104824948
1-[(2-hydrazinyl-3-nitrophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 107353246
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
1-[(5-bromoquinolin-8-yl)methyl]-3-methylpyrrolidine-2,5-dione
CID 75520404
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione
CID 54980098

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione (CID 114048693) is 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2Br)C1=O.
What is the InChIKey of 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is HYTBRBABADDYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-7-5-10(16)14(12(7)17)6-8-3-2-4-9(11(8)13)15(18)19/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione?
1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 327.13 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 114048693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).