6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C23H24ClN3O3 — CID 2879397

About 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2879397) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2879397
• Molecular Formula: C23H24ClN3O3
• Molecular Weight: 425.92 g/mol
• Exact Mass: 425.15
• IUPAC Name: 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1cc2c(cc1C)NC(c1ccc(Cl)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C23H24ClN3O3/c1-12-7-16-17(8-13(12)2)26-22(14-5-6-15(24)19(9-14)27(29)30)21-18(25-16)10-23(3,4)11-20(21)28/h5-9,22,25-26H,10-11H2,1-4H3
• InChIKey: CCILKLKMVFVRRU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.92
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2879397) is 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)NC(c1ccc(Cl)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is CCILKLKMVFVRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-12-7-16-17(8-13(12)2)26-22(14-5-6-15(24)19(9-14)27(29)30)21-18(25-16)10-23(3,4)11-20(21)28/h5-9,22,25-26H,10-11H2,1-4H3.

What are the key properties of 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 425.92 g/mol, XLogP of 6.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2879397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).