3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione

C18H14BrN3O4 — CID 16647887

IUPAC3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc([N+](=O)[O-])cc2Br)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H14BrN3O4/c19-14-10-13(22(25)26)6-7-15(14)20-16-11-17(23)21(18(16)24)9-8-12-4-2-1-3-5-12/h1-7,10-11,20H,8-9H2
InChIKeyVIYPRQDUXAZRPU-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.26
Rot. Bonds6

About 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione

3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 16647887) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID16647887
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Name3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc([N+](=O)[O-])cc2Br)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H14BrN3O4/c19-14-10-13(22(25)26)6-7-15(14)20-16-11-17(23)21(18(16)24)9-8-12-4-2-1-3-5-12/h1-7,10-11,20H,8-9H2
InChIKeyVIYPRQDUXAZRPU-UHFFFAOYSA-N
XLogP3.26
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.26
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

2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557055
1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
CID 168559490
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760
3-(4-chloroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 16647871
3-(3,5-dichloro-4-methylanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 165019801
3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556250
3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559021
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 16647887) is 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc([N+](=O)[O-])cc2Br)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is VIYPRQDUXAZRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4/c19-14-10-13(22(25)26)6-7-15(14)20-16-11-17(23)21(18(16)24)9-8-12-4-2-1-3-5-12/h1-7,10-11,20H,8-9H2.
What are the key properties of 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 416.23 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 16647887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).