[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

C25H26N2O6 — CID 7102779

About [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7102779) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 7102779
• Molecular Formula: C25H26N2O6
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.18
• IUPAC Name: [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
• InChI: InChI=1S/C25H26N2O6/c1-14(2)19-10-4-15(3)12-22(19)33-25(30)16-5-11-20-21(13-16)24(29)26(23(20)28)17-6-8-18(9-7-17)27(31)32/h5-9,11,13-15,19,22H,4,10,12H2,1-3H3/t15-,19-,22-/m1/s1
• InChIKey: XVNLDAHYGUOZCH-YIFZBPKDSA-N
• XLogP: 5.01
• TPSA: 106.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	5.01
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 7102779) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O.

What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is XVNLDAHYGUOZCH-YIFZBPKDSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-14(2)19-10-4-15(3)12-22(19)33-25(30)16-5-11-20-21(13-16)24(29)26(23(20)28)17-6-8-18(9-7-17)27(31)32/h5-9,11,13-15,19,22H,4,10,12H2,1-3H3/t15-,19-,22-/m1/s1.

What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7102779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).