3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione

C10H8BrN3O4 — CID 107810815

IUPAC3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc([N+](=O)[O-])cc2Br)C(=O)N1
InChIInChI=1S/C10H8BrN3O4/c11-6-3-5(14(17)18)1-2-7(6)12-8-4-9(15)13-10(8)16/h1-3,8,12H,4H2,(H,13,15,16)
InChIKeyQPCVKKXUVLAXSW-UHFFFAOYSA-N
MW314.10 g/mol
LogP1.18
Rot. Bonds3

About 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione

3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione (PubChem CID 107810815) has the molecular formula C10H8BrN3O4 and a molecular weight of 314.10 g/mol. Its IUPAC name is 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione
PubChem CID107810815
Molecular FormulaC10H8BrN3O4
Molecular Weight314.10 g/mol
Exact Mass312.97
IUPAC Name3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc([N+](=O)[O-])cc2Br)C(=O)N1
InChIInChI=1S/C10H8BrN3O4/c11-6-3-5(14(17)18)1-2-7(6)12-8-4-9(15)13-10(8)16/h1-3,8,12H,4H2,(H,13,15,16)
InChIKeyQPCVKKXUVLAXSW-UHFFFAOYSA-N
XLogP1.18
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(2-methoxy-4-nitroanilino)pyrrolidine-2,5-dione
CID 62881212
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-(2-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83191905
2-(2-bromo-4-nitroanilino)cyclohexan-1-ol
CID 55063752
N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
N-(2-bromo-4-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149127
1-(2-bromo-4-nitroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43742368
N-(2-bromo-4-nitrophenyl)-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 83067494
2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile
CID 43637695
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione (CID 107810815) is 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione is O=C1CC(Nc2ccc([N+](=O)[O-])cc2Br)C(=O)N1.
What is the InChIKey of 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione?
The InChIKey is QPCVKKXUVLAXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O4/c11-6-3-5(14(17)18)1-2-7(6)12-8-4-9(15)13-10(8)16/h1-3,8,12H,4H2,(H,13,15,16).
What are the key properties of 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione?
3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione has a molecular weight of 314.10 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-nitroanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 107810815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).