2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline

C51H33Cl2F3N16O6 — CID 158527637

About 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline

2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline (PubChem CID 158527637) has the molecular formula C51H33Cl2F3N16O6 and a molecular weight of 1093.83 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline.

Molecular Properties

• Compound Name: 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline
• PubChem CID: 158527637
• Molecular Formula: C51H33Cl2F3N16O6
• Molecular Weight: 1093.83 g/mol
• Exact Mass: 1092.21
• IUPAC Name: 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline
• SMILES: Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(-c4ncon4)cc3[nH]2)c1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc(N)c([N+](=O)[O-])c1.[C-]#[N+]c1ccc2nc(-c3cc([N+](=O)[O-])ccc3Cl)[nH]c2c1
• InChI: InChI=1S/C23H14ClF3N6O2.C14H7ClN4O2.C7H5N3O2.C7H7N3/c1-11-14(4-7-19(29-11)23(25,26)27)22(34)30-13-3-5-16(24)15(9-13)21-31-17-6-2-12(8-18(17)32-21)20-28-10-35-33-20;1-16-8-2-5-12-13(6-8)18-14(17-12)10-7-9(19(20)21)3-4-11(10)15;1-9-5-2-3-6(8)7(4-5)10(11)12;1-10-5-2-3-6(8)7(9)4-5/h2-10H,1H3,(H,30,34)(H,31,32);2-7H,(H,17,18);2-4H,8H2;2-4H,8-9H2
• InChIKey: HMYZPGBTWYXSGM-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 315.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1093.83
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline?

The IUPAC name of 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline (CID 158527637) is 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline.

What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline?

The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(-c4ncon4)cc3[nH]2)c1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc(N)c([N+](=O)[O-])c1.[C-]#[N+]c1ccc2nc(-c3cc([N+](=O)[O-])ccc3Cl)[nH]c2c1.

What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline?

The InChIKey is HMYZPGBTWYXSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N6O2.C14H7ClN4O2.C7H5N3O2.C7H7N3/c1-11-14(4-7-19(29-11)23(25,26)27)22(34)30-13-3-5-16(24)15(9-13)21-31-17-6-2-12(8-18(17)32-21)20-28-10-35-33-20;1-16-8-2-5-12-13(6-8)18-14(17-12)10-7-9(19(20)21)3-4-11(10)15;1-9-5-2-3-6(8)7(4-5)10(11)12;1-10-5-2-3-6(8)7(9)4-5/h2-10H,1H3,(H,30,34)(H,31,32);2-7H,(H,17,18);2-4H,8H2;2-4H,8-9H2.

What are the key properties of 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline?

2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline has a molecular weight of 1093.83 g/mol, XLogP of 13.38, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-5-nitrophenyl)-6-isocyano-1H-benzimidazole;N-[4-chloro-3-[6-(1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-yl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;4-isocyanobenzene-1,2-diamine;4-isocyano-2-nitroaniline is sourced from PubChem (CID 158527637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).