3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione

C17H12BrN3O5 — CID 53255179

IUPAC3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(Br)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C17H12BrN3O5/c1-26-13-8-2-10(3-9-13)19-15-14(18)16(22)20(17(15)23)11-4-6-12(7-5-11)21(24)25/h2-9,19H,1H3
InChIKeyAQHQVGGKTCMJAD-UHFFFAOYSA-N
MW418.20 g/mol
LogP3.20
Rot. Bonds5

About 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione

3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 53255179) has the molecular formula C17H12BrN3O5 and a molecular weight of 418.20 g/mol. Its IUPAC name is 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID53255179
Molecular FormulaC17H12BrN3O5
Molecular Weight418.20 g/mol
Exact Mass417.00
IUPAC Name3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(Br)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C17H12BrN3O5/c1-26-13-8-2-10(3-9-13)19-15-14(18)16(22)20(17(15)23)11-4-6-12(7-5-11)21(24)25/h2-9,19H,1H3
InChIKeyAQHQVGGKTCMJAD-UHFFFAOYSA-N
XLogP3.20
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_alk_B(3)', '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

1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585779
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585710
1-(2-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585528
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
N-(4-methoxyphenyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 163545972
3-(4-fluoroanilino)-1-(3-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110584955
1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585726
3-anilino-4-chloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 101041424
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 101041433

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione (CID 53255179) is 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(Br)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is AQHQVGGKTCMJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O5/c1-26-13-8-2-10(3-9-13)19-15-14(18)16(22)20(17(15)23)11-4-6-12(7-5-11)21(24)25/h2-9,19H,1H3.
What are the key properties of 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione?
3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 418.20 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methoxyanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 53255179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).