1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C23H25N3O2 — CID 46036928

About 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46036928) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• PubChem CID: 46036928
• Molecular Formula: C23H25N3O2
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.19
• IUPAC Name: 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
• SMILES: Cc1ccc(C2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])cc1C
• InChI: InChI=1S/C23H25N3O2/c1-17-10-11-19(15-18(17)2)23-22-9-5-12-24(22)13-6-14-25(23)16-20-7-3-4-8-21(20)26(27)28/h3-5,7-12,15,23H,6,13-14,16H2,1-2H3
• InChIKey: KEMIGDSTTPKJSJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 51.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46036928) is 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Cc1ccc(C2c3cccn3CCCN2Cc2ccccc2[N+](=O)[O-])cc1C.

What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

The InChIKey is KEMIGDSTTPKJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17-10-11-19(15-18(17)2)23-22-9-5-12-24(22)13-6-14-25(23)16-20-7-3-4-8-21(20)26(27)28/h3-5,7-12,15,23H,6,13-14,16H2,1-2H3.

What are the key properties of 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?

1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 375.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46036928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).