1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione

C11H9BrN2O4 — CID 129185501

IUPAC1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C11H9BrN2O4/c12-6-7-5-8(14(17)18)1-2-9(7)13-10(15)3-4-11(13)16/h1-2,5H,3-4,6H2
InChIKeyUQMASKVMKXFDNW-UHFFFAOYSA-N
MW313.11 g/mol
LogP2.14
Rot. Bonds3

About 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione

1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione (PubChem CID 129185501) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
PubChem CID129185501
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C11H9BrN2O4/c12-6-7-5-8(14(17)18)1-2-9(7)13-10(15)3-4-11(13)16/h1-2,5H,3-4,6H2
InChIKeyUQMASKVMKXFDNW-UHFFFAOYSA-N
XLogP2.14
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine
CID 107085435
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65011642
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888
2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 107080648
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole
CID 107086093
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
7-[2-(bromomethyl)-4-nitrophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 107084091
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione (CID 129185501) is 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione?
The InChIKey is UQMASKVMKXFDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c12-6-7-5-8(14(17)18)1-2-9(7)13-10(15)3-4-11(13)16/h1-2,5H,3-4,6H2.
What are the key properties of 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione?
1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione has a molecular weight of 313.11 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 129185501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).