9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C21H21N3O2 — CID 89373979

About 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 89373979) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 89373979
• Molecular Formula: C21H21N3O2
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.16
• IUPAC Name: 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(N=O)cc1
• InChI: InChI=1S/C21H21N3O2/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(24-26)10-8-13)23-16-6-4-3-5-15(16)22-17/h3-10,20,22-23H,11-12H2,1-2H3
• InChIKey: YLZGENAKCLUAFB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 89373979) is 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(N=O)cc1.

What is the InChIKey of 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is YLZGENAKCLUAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(24-26)10-8-13)23-16-6-4-3-5-15(16)22-17/h3-10,20,22-23H,11-12H2,1-2H3.

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

9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 347.42 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 89373979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).