2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol

C31H26Cl2N6O5 — CID 158573542

About 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol

2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol (PubChem CID 158573542) has the molecular formula C31H26Cl2N6O5 and a molecular weight of 633.49 g/mol. Its IUPAC name is 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol
• PubChem CID: 158573542
• Molecular Formula: C31H26Cl2N6O5
• Molecular Weight: 633.49 g/mol
• Exact Mass: 632.13
• IUPAC Name: 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol
• SMILES: Cc1cccc2[nH]c(-c3cccc(Cl)c3[N+](=O)[O-])nc12.Cc1cccc2c1nc(-c1cccc(Cl)c1[N+](=O)[O-])n2CC(C)O
• InChI: InChI=1S/C17H16ClN3O3.C14H10ClN3O2/c1-10-5-3-8-14-15(10)19-17(20(14)9-11(2)22)12-6-4-7-13(18)16(12)21(23)24;1-8-4-2-7-11-12(8)17-14(16-11)9-5-3-6-10(15)13(9)18(19)20/h3-8,11,22H,9H2,1-2H3;2-7H,1H3,(H,16,17)
• InChIKey: HSJLCTMUJIOHAD-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 153.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.49
LogP ≤ 5	8.05
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-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol?

The IUPAC name of 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol (CID 158573542) is 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol.

What is the SMILES notation for 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol?

The canonical SMILES for 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol is Cc1cccc2[nH]c(-c3cccc(Cl)c3[N+](=O)[O-])nc12.Cc1cccc2c1nc(-c1cccc(Cl)c1[N+](=O)[O-])n2CC(C)O.

What is the InChIKey of 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol?

The InChIKey is HSJLCTMUJIOHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3.C14H10ClN3O2/c1-10-5-3-8-14-15(10)19-17(20(14)9-11(2)22)12-6-4-7-13(18)16(12)21(23)24;1-8-4-2-7-11-12(8)17-14(16-11)9-5-3-6-10(15)13(9)18(19)20/h3-8,11,22H,9H2,1-2H3;2-7H,1H3,(H,16,17).

What are the key properties of 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol?

2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol has a molecular weight of 633.49 g/mol, XLogP of 8.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-nitrophenyl)-4-methyl-1H-benzimidazole;1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 158573542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).