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

C24H25N3O5 — CID 3131437

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

2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3131437) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3131437
• Molecular Formula: C24H25N3O5
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.18
• IUPAC Name: 2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1cc2c(cc1C)NC(c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C24H25N3O5/c1-12-5-15-16(6-13(12)2)26-23(22-17(25-15)9-24(3,4)10-19(22)28)14-7-20-21(32-11-31-20)8-18(14)27(29)30/h5-8,23,25-26H,9-11H2,1-4H3
• InChIKey: NBBKZSFRFJSGCZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 3131437) is 2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)NC(c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2.

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

The InChIKey is NBBKZSFRFJSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-12-5-15-16(6-13(12)2)26-23(22-17(25-15)9-24(3,4)10-19(22)28)14-7-20-21(32-11-31-20)8-18(14)27(29)30/h5-8,23,25-26H,9-11H2,1-4H3.

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

2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 435.48 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,9,9-tetramethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3131437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).