5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol

C108H73F6N17O11 — CID 160796793

About 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol

5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol (PubChem CID 160796793) has the molecular formula C108H73F6N17O11 and a molecular weight of 1898.87 g/mol. Its IUPAC name is 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol.

Molecular Properties

• Compound Name: 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol
• PubChem CID: 160796793
• Molecular Formula: C108H73F6N17O11
• Molecular Weight: 1898.87 g/mol
• Exact Mass: 1897.56
• IUPAC Name: 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol
• SMILES: [C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2n[nH]c(C)c2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2nc(C(F)(F)F)oc2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2nc[nH]c2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2nccn2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2ncoc2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2oc(C(F)(F)F)nc2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2ocnc2c1
• InChI: InChI=1S/2C16H9F3N2O2.C16H13N3O.2C15H11N3O.2C15H10N2O2/c1-8-3-4-9(5-13(8)22)11-6-10(20-2)7-12-14(11)23-15(21-12)16(17,18)19;1-8-3-4-9(5-12(8)22)11-6-10(20-2)7-13-14(11)21-15(23-13)16(17,18)19;1-9-4-5-11(6-15(9)20)14-8-12(17-3)7-13-10(2)18-19-16(13)14;1-9-3-4-10(5-14(9)19)12-6-11(16-2)7-13-15(12)18-8-17-13;1-10-3-4-11(7-14(10)19)13-8-12(16-2)9-18-6-5-17-15(13)18;1-9-3-4-10(5-14(9)18)12-6-11(16-2)7-13-15(12)19-8-17-13;1-9-3-4-10(5-13(9)18)12-6-11(16-2)7-14-15(12)17-8-19-14/h2*3-7,22H,1H3;4-8,20H,1-2H3,(H,18,19);3-8,19H,1H3,(H,17,18);3-9,19H,1H3;2*3-8,18H,1H3
• InChIKey: SCNYAUNGURCVGJ-UHFFFAOYSA-N
• XLogP: 29.74
• TPSA: 350.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1898.87
LogP ≤ 5	29.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol?

The IUPAC name of 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol (CID 160796793) is 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol.

What is the SMILES notation for 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol?

The canonical SMILES for 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol is [C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2n[nH]c(C)c2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2nc(C(F)(F)F)oc2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2nc[nH]c2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2nccn2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2ncoc2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2oc(C(F)(F)F)nc2c1.[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2ocnc2c1.

What is the InChIKey of 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol?

The InChIKey is SCNYAUNGURCVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H9F3N2O2.C16H13N3O.2C15H11N3O.2C15H10N2O2/c1-8-3-4-9(5-13(8)22)11-6-10(20-2)7-12-14(11)23-15(21-12)16(17,18)19;1-8-3-4-9(5-12(8)22)11-6-10(20-2)7-13-14(11)21-15(23-13)16(17,18)19;1-9-4-5-11(6-15(9)20)14-8-12(17-3)7-13-10(2)18-19-16(13)14;1-9-3-4-10(5-14(9)19)12-6-11(16-2)7-13-15(12)18-8-17-13;1-10-3-4-11(7-14(10)19)13-8-12(16-2)9-18-6-5-17-15(13)18;1-9-3-4-10(5-14(9)18)12-6-11(16-2)7-13-15(12)19-8-17-13;1-9-3-4-10(5-13(9)18)12-6-11(16-2)7-14-15(12)17-8-19-14/h2*3-7,22H,1H3;4-8,20H,1-2H3,(H,18,19);3-8,19H,1H3,(H,17,18);3-9,19H,1H3;2*3-8,18H,1H3.

What are the key properties of 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol?

5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol has a molecular weight of 1898.87 g/mol, XLogP of 29.74, 7 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-isocyano-1H-benzimidazol-4-yl)-2-methylphenol;5-(5-isocyano-1,3-benzoxazol-7-yl)-2-methylphenol;5-(6-isocyano-1,3-benzoxazol-4-yl)-2-methylphenol;5-(6-isocyanoimidazo[1,2-a]pyridin-8-yl)-2-methylphenol;5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol;5-[5-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-7-yl]-2-methylphenol;5-[6-isocyano-2-(trifluoromethyl)-1,3-benzoxazol-4-yl]-2-methylphenol is sourced from PubChem (CID 160796793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).