1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate

C25H23Cl6N3O9 — CID 158963622

About 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate

1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate (PubChem CID 158963622) has the molecular formula C25H23Cl6N3O9 and a molecular weight of 722.19 g/mol. Its IUPAC name is 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate.

Molecular Properties

• Compound Name: 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate
• PubChem CID: 158963622
• Molecular Formula: C25H23Cl6N3O9
• Molecular Weight: 722.19 g/mol
• Exact Mass: 718.96
• IUPAC Name: 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate
• SMILES: CC(C)NC(=O)NC12C(=O)c3c([N+](=O)[O-])cccc3C1(O)Oc1cc(C(C)C)ccc12.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
• InChI: InChI=1S/C22H23N3O6.C3Cl6O3/c1-11(2)13-8-9-14-17(10-13)31-22(28)15-6-5-7-16(25(29)30)18(15)19(26)21(14,22)24-20(27)23-12(3)4;4-2(5,6)11-1(10)12-3(7,8)9/h5-12,28H,1-4H3,(H2,23,24,27)
• InChIKey: JMXQQXUZGRVDTQ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 166.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.19
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate?

The IUPAC name of 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate (CID 158963622) is 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate.

What is the SMILES notation for 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate?

The canonical SMILES for 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate is CC(C)NC(=O)NC12C(=O)c3c([N+](=O)[O-])cccc3C1(O)Oc1cc(C(C)C)ccc12.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.

What is the InChIKey of 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate?

The InChIKey is JMXQQXUZGRVDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6.C3Cl6O3/c1-11(2)13-8-9-14-17(10-13)31-22(28)15-6-5-7-16(25(29)30)18(15)19(26)21(14,22)24-20(27)23-12(3)4;4-2(5,6)11-1(10)12-3(7,8)9/h5-12,28H,1-4H3,(H2,23,24,27);.

What are the key properties of 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate?

1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate has a molecular weight of 722.19 g/mol, XLogP of 6.85, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-propan-2-ylurea;bis(trichloromethyl) carbonate is sourced from PubChem (CID 158963622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).