1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione

C16H8BrClN2O4 — CID 110580735

IUPAC1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H8BrClN2O4/c17-10-3-7-11(8-4-10)19-15(21)13(14(18)16(19)22)9-1-5-12(6-2-9)20(23)24/h1-8H
InChIKeyVGSNXBSXXNIRKI-UHFFFAOYSA-N
MW407.61 g/mol
LogP3.88
Rot. Bonds3

About 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110580735) has the molecular formula C16H8BrClN2O4 and a molecular weight of 407.61 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110580735
Molecular FormulaC16H8BrClN2O4
Molecular Weight407.61 g/mol
Exact Mass405.94
IUPAC Name1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H8BrClN2O4/c17-10-3-7-11(8-4-10)19-15(21)13(14(18)16(19)22)9-1-5-12(6-2-9)20(23)24/h1-8H
InChIKeyVGSNXBSXXNIRKI-UHFFFAOYSA-N
XLogP3.88
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
1-(4-bromophenyl)-3-chloro-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110580868
3-chloro-1-(3-chloro-4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580715
3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580703
3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580699
3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110580664
3-anilino-4-chloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 101041424
1-bromo-4-nitrobenzene;ethane
CID 91498714
1-(4-bromophenyl)-5-imino-4-(4-nitrophenyl)imidazol-2-one
CID 15339807
3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580675
1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110542555
3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 101041433

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110580735) is 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is VGSNXBSXXNIRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClN2O4/c17-10-3-7-11(8-4-10)19-15(21)13(14(18)16(19)22)9-1-5-12(6-2-9)20(23)24/h1-8H.
What are the key properties of 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 407.61 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).