2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole

C32H30N6O5 — CID 158160690

About 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole

2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole (PubChem CID 158160690) has the molecular formula C32H30N6O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole
• PubChem CID: 158160690
• Molecular Formula: C32H30N6O5
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.23
• IUPAC Name: 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole
• SMILES: Cc1cccc2[nH]c(-c3ccccc3[N+](=O)[O-])nc12.Cc1cccc2c1nc(-c1ccccc1[N+](=O)[O-])n2CC(C)(C)O
• InChI: InChI=1S/C18H19N3O3.C14H11N3O2/c1-12-7-6-10-15-16(12)19-17(20(15)11-18(2,3)22)13-8-4-5-9-14(13)21(23)24;1-9-5-4-7-11-13(9)16-14(15-11)10-6-2-3-8-12(10)17(18)19/h4-10,22H,11H2,1-3H3;2-8H,1H3,(H,15,16)
• InChIKey: FWFRSYAWNNLRGV-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 153.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole?

The IUPAC name of 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole (CID 158160690) is 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole.

What is the SMILES notation for 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole?

The canonical SMILES for 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole is Cc1cccc2[nH]c(-c3ccccc3[N+](=O)[O-])nc12.Cc1cccc2c1nc(-c1ccccc1[N+](=O)[O-])n2CC(C)(C)O.

What is the InChIKey of 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole?

The InChIKey is FWFRSYAWNNLRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.C14H11N3O2/c1-12-7-6-10-15-16(12)19-17(20(15)11-18(2,3)22)13-8-4-5-9-14(13)21(23)24;1-9-5-4-7-11-13(9)16-14(15-11)10-6-2-3-8-12(10)17(18)19/h4-10,22H,11H2,1-3H3;2-8H,1H3,(H,15,16).

What are the key properties of 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole?

2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole has a molecular weight of 578.63 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-methyl-2-(2-nitrophenyl)benzimidazol-1-yl]propan-2-ol;4-methyl-2-(2-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 158160690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).