2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H12BrFN2O5 — CID 18855363

About 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855363) has the molecular formula C23H12BrFN2O5 and a molecular weight of 495.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855363
• Molecular Formula: C23H12BrFN2O5
• Molecular Weight: 495.26 g/mol
• Exact Mass: 493.99
• IUPAC Name: 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1ccc(Br)cc1
• InChI: InChI=1S/C23H12BrFN2O5/c24-13-4-7-15(8-5-13)26-20(12-2-1-3-16(10-12)27(30)31)19-21(28)17-11-14(25)6-9-18(17)32-22(19)23(26)29/h1-11,20H
• InChIKey: ZUHMCYKKHWLCLC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 93.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.26
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855363) is 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1ccc(Br)cc1.

What is the InChIKey of 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is ZUHMCYKKHWLCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrFN2O5/c24-13-4-7-15(8-5-13)26-20(12-2-1-3-16(10-12)27(30)31)19-21(28)17-11-14(25)6-9-18(17)32-22(19)23(26)29/h1-11,20H.

What are the key properties of 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 495.26 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).