7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H21BrN2O6 — CID 2963596

About 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2963596) has the molecular formula C23H21BrN2O6 and a molecular weight of 501.33 g/mol. Its IUPAC name is 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2963596
• Molecular Formula: C23H21BrN2O6
• Molecular Weight: 501.33 g/mol
• Exact Mass: 500.06
• IUPAC Name: 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H21BrN2O6/c1-13(2)31-10-4-9-25-20(14-5-3-6-16(11-14)26(29)30)19-21(27)17-12-15(24)7-8-18(17)32-22(19)23(25)28/h3,5-8,11-13,20H,4,9-10H2,1-2H3
• InChIKey: ACUGNLOFIISBTK-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 102.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.33
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2963596) is 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is ACUGNLOFIISBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O6/c1-13(2)31-10-4-9-25-20(14-5-3-6-16(11-14)26(29)30)19-21(27)17-12-15(24)7-8-18(17)32-22(19)23(25)28/h3,5-8,11-13,20H,4,9-10H2,1-2H3.

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

7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 501.33 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2963596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).