3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione

C10H6BrFN2O4 — CID 106695235

IUPAC3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2F)C1Br
InChIInChI=1S/C10H6BrFN2O4/c11-8-7(9(15)13-10(8)16)5-2-1-4(14(17)18)3-6(5)12/h1-3,7-8H,(H,13,15,16)
InChIKeyKCCUQTLLXBDNTG-UHFFFAOYSA-N
MW317.07 g/mol
LogP1.24
Rot. Bonds2

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

3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 106695235) has the molecular formula C10H6BrFN2O4 and a molecular weight of 317.07 g/mol. Its IUPAC name is 3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID106695235
Molecular FormulaC10H6BrFN2O4
Molecular Weight317.07 g/mol
Exact Mass315.95
IUPAC Name3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2F)C1Br
InChIInChI=1S/C10H6BrFN2O4/c11-8-7(9(15)13-10(8)16)5-2-1-4(14(17)18)3-6(5)12/h1-3,7-8H,(H,13,15,16)
InChIKeyKCCUQTLLXBDNTG-UHFFFAOYSA-N
XLogP1.24
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.07
LogP ≤ 51.24
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-bromo-4-(4-chloro-2-nitrophenyl)pyrrolidine-2,5-dione
CID 106695218
3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 106695226
3-bromo-4-(4-methyl-2-nitrophenyl)pyrrolidine-2,5-dione
CID 106695220
3-chloro-4-(2-methoxy-4-nitrophenyl)pyrrolidine-2,5-dione
CID 106694928
(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane
CID 126615200
1-(2-fluoro-4-nitrophenyl)pyrazole
CID 10703514
3-bromo-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 63788071
3-hydroxy-5-nitro-1,3-dihydroindol-2-one
CID 61361847
1-(2-fluoro-4-nitrophenyl)pyridin-4-one
CID 86185931
(2S)-2-(2-fluoro-5-nitrophenyl)azetidine;hydrochloride
CID 171196811
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione (CID 106695235) is 3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione is O=C1NC(=O)C(c2ccc([N+](=O)[O-])cc2F)C1Br.
What is the InChIKey of 3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is KCCUQTLLXBDNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN2O4/c11-8-7(9(15)13-10(8)16)5-2-1-4(14(17)18)3-6(5)12/h1-3,7-8H,(H,13,15,16).
What are the key properties of 3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione?
3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 317.07 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-fluoro-4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 106695235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).