2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione

C27H27N5O6 — CID 153113817

About 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione

2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione (PubChem CID 153113817) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione
• PubChem CID: 153113817
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCNc1ccc([N+](=O)[O-])c(N2CCC(C3=CC=C([N+](=O)[O-])CC3)CC2)c1
• InChI: InChI=1S/C27H27N5O6/c33-26-22-3-1-2-4-23(22)27(34)30(26)16-13-28-20-7-10-24(32(37)38)25(17-20)29-14-11-19(12-15-29)18-5-8-21(9-6-18)31(35)36/h1-5,7-8,10,17,19,28H,6,9,11-16H2
• InChIKey: VTLOFTZEDFHUBX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 138.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione (CID 153113817) is 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCNc1ccc([N+](=O)[O-])c(N2CCC(C3=CC=C([N+](=O)[O-])CC3)CC2)c1.

What is the InChIKey of 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione?

The InChIKey is VTLOFTZEDFHUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6/c33-26-22-3-1-2-4-23(22)27(34)30(26)16-13-28-20-7-10-24(32(37)38)25(17-20)29-14-11-19(12-15-29)18-5-8-21(9-6-18)31(35)36/h1-5,7-8,10,17,19,28H,6,9,11-16H2.

What are the key properties of 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione?

2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione has a molecular weight of 517.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-nitro-3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-1-yl]anilino]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 153113817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).