1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide

C87H105Cl5I9N13O10V- — CID 158025075

About 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide

1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide (PubChem CID 158025075) has the molecular formula C87H105Cl5I9N13O10V- and a molecular weight of 2869.26 g/mol. Its IUPAC name is 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide.

Molecular Properties

• Compound Name: 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide
• PubChem CID: 158025075
• Molecular Formula: C87H105Cl5I9N13O10V-
• Molecular Weight: 2869.26 g/mol
• Exact Mass: 2865.78
• IUPAC Name: 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide
• SMILES: C.C.C.C.CC.CI.COc1ccc(N)cc1.COc1ccc(NC(=O)Nc2ccc(Cl)c(C)c2)cc1.Cc1cc(N)ccc1Cl.Cc1cc(N=C=O)ccc1Cl.Cc1cc(NC(=O)Nc2ccc(O)cc2)ccc1Cl.II.I[I-]I.I[V](I)I.[2H]C([2H])([2H])NC(=O)c1cc(C)ccn1.[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C)c3)cc2)ccn1
• InChI: InChI=1S/C21H19ClN4O3.C15H15ClN2O2.C14H13ClN2O2.C8H6ClNO.C8H10N2O.C7H8ClN.C7H9NO.C2H6.CH3I.4CH4.I3.I2.3HI.V/c1-13-11-15(5-8-18(13)22)26-21(28)25-14-3-6-16(7-4-14)29-17-9-10-24-19(12-17)20(27)23-2;1-10-9-12(5-8-14(10)16)18-15(19)17-11-3-6-13(20-2)7-4-11;1-9-8-11(4-7-13(9)15)17-14(19)16-10-2-5-12(18)6-3-10;1-6-4-7(10-5-11)2-3-8(6)9;1-6-3-4-10-7(5-6)8(11)9-2;1-5-4-6(9)2-3-7(5)8;1-9-7-4-2-6(8)3-5-7;2*1-2;;;;;1-3-2;1-2;;;;/h3-12H,1-2H3,(H,23,27)(H2,25,26,28);3-9H,1-2H3,(H2,17,18,19);2-8,18H,1H3,(H2,16,17,19);2-4H,1H3;3-5H,1-2H3,(H,9,11);2-4H,9H2,1H3;2-5H,8H2,1H3;1-2H3;1H3;4*1H4;;;3*1H;/q;;;;;;;;;;;;;-1;;;;;+3/p-3/i2D3;;;;2D3
• InChIKey: MVQHFRZYHNRSGX-QUFGSDBOSA-K
• XLogP: 27.83
• TPSA: 336.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2869.26
LogP ≤ 5	27.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide?

The IUPAC name of 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide (CID 158025075) is 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide.

What is the SMILES notation for 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide?

The canonical SMILES for 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide is C.C.C.C.CC.CI.COc1ccc(N)cc1.COc1ccc(NC(=O)Nc2ccc(Cl)c(C)c2)cc1.Cc1cc(N)ccc1Cl.Cc1cc(N=C=O)ccc1Cl.Cc1cc(NC(=O)Nc2ccc(O)cc2)ccc1Cl.II.I[I-]I.I[V](I)I.[2H]C([2H])([2H])NC(=O)c1cc(C)ccn1.[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C)c3)cc2)ccn1.

What is the InChIKey of 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide?

The InChIKey is MVQHFRZYHNRSGX-QUFGSDBOSA-K. The full InChI is InChI=1S/C21H19ClN4O3.C15H15ClN2O2.C14H13ClN2O2.C8H6ClNO.C8H10N2O.C7H8ClN.C7H9NO.C2H6.CH3I.4CH4.I3.I2.3HI.V/c1-13-11-15(5-8-18(13)22)26-21(28)25-14-3-6-16(7-4-14)29-17-9-10-24-19(12-17)20(27)23-2;1-10-9-12(5-8-14(10)16)18-15(19)17-11-3-6-13(20-2)7-4-11;1-9-8-11(4-7-13(9)15)17-14(19)16-10-2-5-12(18)6-3-10;1-6-4-7(10-5-11)2-3-8(6)9;1-6-3-4-10-7(5-6)8(11)9-2;1-5-4-6(9)2-3-7(5)8;1-9-7-4-2-6(8)3-5-7;2*1-2;;;;;1-3-2;1-2;;;;/h3-12H,1-2H3,(H,23,27)(H2,25,26,28);3-9H,1-2H3,(H2,17,18,19);2-8,18H,1H3,(H2,16,17,19);2-4H,1H3;3-5H,1-2H3,(H,9,11);2-4H,9H2,1H3;2-5H,8H2,1H3;1-2H3;1H3;4*1H4;;;3*1H;/q;;;;;;;;;;;;;-1;;;;;+3/p-3/i2D3;;;;2D3;;;;;;;;;;;;;;.

What are the key properties of 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide?

1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide has a molecular weight of 2869.26 g/mol, XLogP of 27.83, 15 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-isocyanato-2-methylbenzene;4-chloro-3-methylaniline;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;1-(4-chloro-3-methylphenyl)-3-(4-hydroxyphenyl)urea;1-(4-chloro-3-methylphenyl)-3-(4-methoxyphenyl)urea;ethane;iodomethane;methane;4-methoxyaniline;4-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide;molecular iodine;triiodovanadium;triiodide is sourced from PubChem (CID 158025075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).