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

C105H118BIN18O18Si2 — CID 159537696

IUPAC2-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
SMILESC[Si](C)(C)CCOCn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(CO)cccc4[nH]3)c2c1.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.C22H18N4O2.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;1-12-15(5-3-7-19(12)28)13-8-9-17-16(10-13)21(26-25-17)22-23-18-6-2-4-14(11-27)20(18)24-22;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);2-10,27-28H,11H2,1H3,(H,23,24)(H,25,26);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
InChIKeyOZMQXCPXVLQJLG-UHFFFAOYSA-N
MW2114.09 g/mol
LogP19.22
Rot. Bonds24

About 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

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 (PubChem CID 159537696) has the molecular formula C105H118BIN18O18Si2 and a molecular weight of 2114.09 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]-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.

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]-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
PubChem CID159537696
Molecular FormulaC105H118BIN18O18Si2
Molecular Weight2114.09 g/mol
Exact Mass2112.75
IUPAC Name2-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
SMILESC[Si](C)(C)CCOCn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(CO)cccc4[nH]3)c2c1.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.C22H18N4O2.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;1-12-15(5-3-7-19(12)28)13-8-9-17-16(10-13)21(26-25-17)22-23-18-6-2-4-14(11-27)20(18)24-22;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);2-10,27-28H,11H2,1H3,(H,23,24)(H,25,26);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
InChIKeyOZMQXCPXVLQJLG-UHFFFAOYSA-N
XLogP19.22
TPSA576.78 Ų
H-Bond Donors17
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.09
LogP ≤ 519.22
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1029

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]-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 with MolForge

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Related Compounds

2-[[3-(1H-benzimidazol-2-yl)-5-iodoindazol-1-yl]methoxy]ethyl-trimethylsilane;3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)-1H-indazole;2-[[3-(1H-benzimidazol-2-yl)-5-(3-methoxy-2-methylphenyl)indazol-1-yl]methoxy]ethyl-trimethylsilane;1-iodo-3-methoxy-2-methylbenzene;3-methoxy-2-methylaniline;1-methoxy-2-methyl-3-nitrobenzene;2-(3-methoxy-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158428650
3-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-6-(3-hydroxypropyl)-2-methylphenol;2-[[3-(1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;3-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-6-(3-hydroxypropyl)-2-methylphenol
CID 160002549
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
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]-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?
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]-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) is 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.
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]-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?
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]-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 is C[Si](C)(C)CCOCn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(CO)cccc4[nH]3)c2c1.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]-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?
The InChIKey is OZMQXCPXVLQJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3Si.C22H18N4O2.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;1-12-15(5-3-7-19(12)28)13-8-9-17-16(10-13)21(26-25-17)22-23-18-6-2-4-14(11-27)20(18)24-22;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);2-10,27-28H,11H2,1H3,(H,23,24)(H,25,26);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]-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?
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 has a molecular weight of 2114.09 g/mol, XLogP of 19.22, 24 rotatable bonds, 17 hydrogen bond donors, and 29 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]-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 is sourced from PubChem (CID 159537696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).