2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

C83H100BIN14O16Si2 — CID 161298237

IUPAC2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESC[Si](C)(C)CCOCn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2c(c1)c(-c1nc3c(CO)cccc3[nH]1)nn2COCC[Si](C)(C)C.Cc1c(O)cccc1B1OC(C)(C)C(C)(C)O1.Nc1c(C(=O)O)cccc1[N+](=O)[O-].Nc1c(CO)cccc1[N+](=O)[O-].Nc1cccc(CO)c1N
InChIInChI=1S/C28H32N4O3Si.C21H25IN4O2Si.C13H19BO3.C7H6N2O4.C7H8N2O3.C7H10N2O/c1-18-21(8-6-10-25(18)34)19-11-12-24-22(15-19)27(31-32(24)17-35-13-14-36(2,3)4)28-29-23-9-5-7-20(16-33)26(23)30-28;1-29(2,3)10-9-28-13-26-18-8-7-15(22)11-16(18)20(25-26)21-23-17-6-4-5-14(12-27)19(17)24-21;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14;8-6-4(7(10)11)2-1-3-5(6)9(12)13;8-7-5(4-10)2-1-3-6(7)9(11)12;8-6-3-1-2-5(4-10)7(6)9/h5-12,15,33-34H,13-14,16-17H2,1-4H3,(H,29,30);4-8,11,27H,9-10,12-13H2,1-3H3,(H,23,24);6-8,15H,1-5H3;1-3H,8H2,(H,10,11);1-3,10H,4,8H2;1-3,10H,4,8-9H2
InChIKeyAJPWIMHIEATMAO-UHFFFAOYSA-N
MW1743.68 g/mol
LogP14.94
Rot. Bonds21

About 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 161298237) has the molecular formula C83H100BIN14O16Si2 and a molecular weight of 1743.68 g/mol. Its IUPAC name is 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

Molecular Properties

Compound Name2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
PubChem CID161298237
Molecular FormulaC83H100BIN14O16Si2
Molecular Weight1743.68 g/mol
Exact Mass1742.61
IUPAC Name2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESC[Si](C)(C)CCOCn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2c(c1)c(-c1nc3c(CO)cccc3[nH]1)nn2COCC[Si](C)(C)C.Cc1c(O)cccc1B1OC(C)(C)C(C)(C)O1.Nc1c(C(=O)O)cccc1[N+](=O)[O-].Nc1c(CO)cccc1[N+](=O)[O-].Nc1cccc(CO)c1N
InChIInChI=1S/C28H32N4O3Si.C21H25IN4O2Si.C13H19BO3.C7H6N2O4.C7H8N2O3.C7H10N2O/c1-18-21(8-6-10-25(18)34)19-11-12-24-22(15-19)27(31-32(24)17-35-13-14-36(2,3)4)28-29-23-9-5-7-20(16-33)26(23)30-28;1-29(2,3)10-9-28-13-26-18-8-7-15(22)11-16(18)20(25-26)21-23-17-6-4-5-14(12-27)19(17)24-21;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14;8-6-4(7(10)11)2-1-3-5(6)9(12)13;8-7-5(4-10)2-1-3-6(7)9(11)12;8-6-3-1-2-5(4-10)7(6)9/h5-12,15,33-34H,13-14,16-17H2,1-4H3,(H,29,30);4-8,11,27H,9-10,12-13H2,1-3H3,(H,23,24);6-8,15H,1-5H3;1-3H,8H2,(H,10,11);1-3,10H,4,8H2;1-3,10H,4,8-9H2
InChIKeyAJPWIMHIEATMAO-UHFFFAOYSA-N
XLogP14.94
TPSA478.96 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001743.68
LogP ≤ 514.94
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol with MolForge

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Related Compounds

2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 159537696
2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-2-methylphenol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-methylindazol-5-yl]-2-methylphenol;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 161673073

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The IUPAC name of 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 161298237) is 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.
What is the SMILES notation for 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The canonical SMILES for 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is C[Si](C)(C)CCOCn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2c(c1)c(-c1nc3c(CO)cccc3[nH]1)nn2COCC[Si](C)(C)C.Cc1c(O)cccc1B1OC(C)(C)C(C)(C)O1.Nc1c(C(=O)O)cccc1[N+](=O)[O-].Nc1c(CO)cccc1[N+](=O)[O-].Nc1cccc(CO)c1N.
What is the InChIKey of 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The InChIKey is AJPWIMHIEATMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3Si.C21H25IN4O2Si.C13H19BO3.C7H6N2O4.C7H8N2O3.C7H10N2O/c1-18-21(8-6-10-25(18)34)19-11-12-24-22(15-19)27(31-32(24)17-35-13-14-36(2,3)4)28-29-23-9-5-7-20(16-33)26(23)30-28;1-29(2,3)10-9-28-13-26-18-8-7-15(22)11-16(18)20(25-26)21-23-17-6-4-5-14(12-27)19(17)24-21;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14;8-6-4(7(10)11)2-1-3-5(6)9(12)13;8-7-5(4-10)2-1-3-6(7)9(11)12;8-6-3-1-2-5(4-10)7(6)9/h5-12,15,33-34H,13-14,16-17H2,1-4H3,(H,29,30);4-8,11,27H,9-10,12-13H2,1-3H3,(H,23,24);6-8,15H,1-5H3;1-3H,8H2,(H,10,11);1-3,10H,4,8H2;1-3,10H,4,8-9H2.
What are the key properties of 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 1743.68 g/mol, XLogP of 14.94, 21 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitrobenzoic acid;(2-amino-3-nitrophenyl)methanol;(2,3-diaminophenyl)methanol;3-[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-methylphenol;[2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 161298237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).