1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride

C95H92BrClIN15O11 — CID 161421444

About 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride

1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride (PubChem CID 161421444) has the molecular formula C95H92BrClIN15O11 and a molecular weight of 1862.14 g/mol. Its IUPAC name is 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride.

Molecular Properties

• Compound Name: 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride
• PubChem CID: 161421444
• Molecular Formula: C95H92BrClIN15O11
• Molecular Weight: 1862.14 g/mol
• Exact Mass: 1859.50
• IUPAC Name: 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride
• SMILES: CC(C)(Nc1ccc(C#N)cc1)C(=O)O.COC(=O)C(C)(C)N.COC(=O)C(C)(C)Nc1ccc(C#N)cc1.Cc1ccc(N2C(=O)N(c3ccc(C#N)cc3)C(C)(C)C2=O)cc1.Cc1ccc(N=C=O)cc1.Cl.[C-]#[N+]c1ccc(I)cc1.[C-]#[N+]c1cccc(Br)c1.[C-]#[N+]c1cccc(C2(O)N(c3ccc(C)cc3)C(=O)N(c3ccc(C#N)cc3)C2(C)C)c1
• InChI: InChI=1S/C26H22N4O2.C19H17N3O2.C12H14N2O2.C11H12N2O2.C8H7NO.C7H4BrN.C7H4IN.C5H11NO2.ClH/c1-18-8-12-23(13-9-18)30-24(31)29(22-14-10-19(17-27)11-15-22)25(2,3)26(30,32)20-6-5-7-21(16-20)28-4;1-13-4-8-15(9-5-13)21-17(23)19(2,3)22(18(21)24)16-10-6-14(12-20)7-11-16;1-12(2,11(15)16-3)14-10-6-4-9(8-13)5-7-10;1-11(2,10(14)15)13-9-5-3-8(7-12)4-6-9;1-7-2-4-8(5-3-7)9-6-10;1-9-7-4-2-3-6(8)5-7;1-9-7-4-2-6(8)3-5-7;1-5(2,6)4(7)8-3;/h5-16,32H,1-3H3;4-11H,1-3H3;4-7,14H,1-3H3;3-6,13H,1-2H3,(H,14,15);2-5H,1H3;2*2-5H;6H2,1-3H3;1H
• InChIKey: NTGFCVSCLAMXRX-UHFFFAOYSA-N
• XLogP: 20.98
• TPSA: 362.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.14
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride?

The IUPAC name of 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride (CID 161421444) is 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride.

What is the SMILES notation for 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride?

The canonical SMILES for 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride is CC(C)(Nc1ccc(C#N)cc1)C(=O)O.COC(=O)C(C)(C)N.COC(=O)C(C)(C)Nc1ccc(C#N)cc1.Cc1ccc(N2C(=O)N(c3ccc(C#N)cc3)C(C)(C)C2=O)cc1.Cc1ccc(N=C=O)cc1.Cl.[C-]#[N+]c1ccc(I)cc1.[C-]#[N+]c1cccc(Br)c1.[C-]#[N+]c1cccc(C2(O)N(c3ccc(C)cc3)C(=O)N(c3ccc(C#N)cc3)C2(C)C)c1.

What is the InChIKey of 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride?

The InChIKey is NTGFCVSCLAMXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2.C19H17N3O2.C12H14N2O2.C11H12N2O2.C8H7NO.C7H4BrN.C7H4IN.C5H11NO2.ClH/c1-18-8-12-23(13-9-18)30-24(31)29(22-14-10-19(17-27)11-15-22)25(2,3)26(30,32)20-6-5-7-21(16-20)28-4;1-13-4-8-15(9-5-13)21-17(23)19(2,3)22(18(21)24)16-10-6-14(12-20)7-11-16;1-12(2,11(15)16-3)14-10-6-4-9(8-13)5-7-10;1-11(2,10(14)15)13-9-5-3-8(7-12)4-6-9;1-7-2-4-8(5-3-7)9-6-10;1-9-7-4-2-3-6(8)5-7;1-9-7-4-2-6(8)3-5-7;1-5(2,6)4(7)8-3;/h5-16,32H,1-3H3;4-11H,1-3H3;4-7,14H,1-3H3;3-6,13H,1-2H3,(H,14,15);2-5H,1H3;2*2-5H;6H2,1-3H3;1H.

What are the key properties of 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride?

1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride has a molecular weight of 1862.14 g/mol, XLogP of 20.98, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 161421444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).