3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione

C11H9BrFN3O4 — CID 66112047

IUPAC3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Nc2cc(F)c(Br)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H9BrFN3O4/c1-15-10(17)4-8(11(15)18)14-7-3-6(13)5(12)2-9(7)16(19)20/h2-3,8,14H,4H2,1H3
InChIKeyVEGXSUCNHOZSMP-UHFFFAOYSA-N
MW346.11 g/mol
LogP1.67
Rot. Bonds3

About 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione

3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione (PubChem CID 66112047) has the molecular formula C11H9BrFN3O4 and a molecular weight of 346.11 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione
PubChem CID66112047
Molecular FormulaC11H9BrFN3O4
Molecular Weight346.11 g/mol
Exact Mass344.98
IUPAC Name3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Nc2cc(F)c(Br)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H9BrFN3O4/c1-15-10(17)4-8(11(15)18)14-7-3-6(13)5(12)2-9(7)16(19)20/h2-3,8,14H,4H2,1H3
InChIKeyVEGXSUCNHOZSMP-UHFFFAOYSA-N
XLogP1.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.11
LogP ≤ 51.67
H-Bond Donors ≤ 51
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

4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde
CID 83109058
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione
CID 102853277
N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 66112434
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
3-(3-fluoro-5-methylanilino)-1-methylpyrrolidine-2,5-dione
CID 79055313
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
3-(5-bromo-4-fluoro-2-methylanilino)-1-propylpyrrolidine-2,5-dione
CID 107591763
3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 107349256

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione (CID 66112047) is 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(Nc2cc(F)c(Br)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione?
The InChIKey is VEGXSUCNHOZSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O4/c1-15-10(17)4-8(11(15)18)14-7-3-6(13)5(12)2-9(7)16(19)20/h2-3,8,14H,4H2,1H3.
What are the key properties of 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione?
3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione has a molecular weight of 346.11 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitroanilino)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 66112047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).