(1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H19BrN2O4 — CID 98198975

About (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98198975) has the molecular formula C28H19BrN2O4 and a molecular weight of 527.37 g/mol. Its IUPAC name is (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 98198975
• Molecular Formula: C28H19BrN2O4
• Molecular Weight: 527.37 g/mol
• Exact Mass: 526.05
• IUPAC Name: (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1[N+](=O)[O-])[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H19BrN2O4/c29-18-11-14-21(22(15-18)31(34)35)30-27(32)25-19-12-13-20(26(25)28(30)33)24(19)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,19-20,25-26H/t19-,20-,25-,26+/m0/s1
• InChIKey: JXWRLZKRBGOJKN-WJQBNGMASA-N
• XLogP: 5.78
• TPSA: 80.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.37
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98198975) is (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1[N+](=O)[O-])[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1.

What is the InChIKey of (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is JXWRLZKRBGOJKN-WJQBNGMASA-N. The full InChI is InChI=1S/C28H19BrN2O4/c29-18-11-14-21(22(15-18)31(34)35)30-27(32)25-19-12-13-20(26(25)28(30)33)24(19)23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,19-20,25-26H/t19-,20-,25-,26+/m0/s1.

What are the key properties of (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 527.37 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-10-benzhydrylidene-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98198975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).