2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H33N3O5 — CID 4702798

About 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4702798) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4702798
• Molecular Formula: C28H33N3O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.24
• IUPAC Name: 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCN(CCCC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H33N3O5/c1-3-5-15-29(16-6-4-2)17-10-18-30-25(20-11-9-12-21(19-20)31(34)35)24-26(32)22-13-7-8-14-23(22)36-27(24)28(30)33/h7-9,11-14,19,25H,3-6,10,15-18H2,1-2H3
• InChIKey: DDADGJSMDZABCW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 96.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4702798) is 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCN(CCCC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is DDADGJSMDZABCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-3-5-15-29(16-6-4-2)17-10-18-30-25(20-11-9-12-21(19-20)31(34)35)24-26(32)22-13-7-8-14-23(22)36-27(24)28(30)33/h7-9,11-14,19,25H,3-6,10,15-18H2,1-2H3.

What are the key properties of 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 491.59 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4702798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).