2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid

C68H70Cl6N9O21Si+ — CID 159912699

IUPAC2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid
SMILESCOC(=O)c1cc[n+](O)cc1C(=O)OC.COC(=O)c1ccncc1C(=O)OC.COC(=O)c1cnc(Cl)cc1C(=O)OC.C[Si](C)(C)CCOCN1C(=O)C2(Cc3cnc(Cl)cc3C2)c2cccnc21.ClCc1cnc(Cl)cc1CCl.O=C(O)c1ccncc1C(=O)O.OCc1cnc(Cl)cc1CO
InChIInChI=1S/C20H24ClN3O2Si.C9H8ClNO4.C9H10NO5.C9H9NO4.C7H6Cl3N.C7H8ClNO2.C7H5NO4/c1-27(2,3)8-7-26-13-24-18-16(5-4-6-22-18)20(19(24)25)10-14-9-17(21)23-12-15(14)11-20;1-14-8(12)5-3-7(10)11-4-6(5)9(13)15-2;1-14-8(11)6-3-4-10(13)5-7(6)9(12)15-2;1-13-8(11)6-3-4-10-5-7(6)9(12)14-2;8-2-5-1-7(10)11-4-6(5)3-9;8-7-1-5(3-10)6(4-11)2-9-7;9-6(10)4-1-2-8-3-5(4)7(11)12/h4-6,9,12H,7-8,10-11,13H2,1-3H3;3-4H,1-2H3;3-5,13H,1-2H3;3-5H,1-2H3;1,4H,2-3H2;1-2,10-11H,3-4H2;1-3H,(H,9,10)(H,11,12)/q;;+1;;;;
InChIKeyNXJNNACSGFIMPD-UHFFFAOYSA-N
MW1590.15 g/mol
LogP9.98
Rot. Bonds17

About 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid

2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid (PubChem CID 159912699) has the molecular formula C68H70Cl6N9O21Si+ and a molecular weight of 1590.15 g/mol. Its IUPAC name is 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid
PubChem CID159912699
Molecular FormulaC68H70Cl6N9O21Si+
Molecular Weight1590.15 g/mol
Exact Mass1586.26
IUPAC Name2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid
SMILESCOC(=O)c1cc[n+](O)cc1C(=O)OC.COC(=O)c1ccncc1C(=O)OC.COC(=O)c1cnc(Cl)cc1C(=O)OC.C[Si](C)(C)CCOCN1C(=O)C2(Cc3cnc(Cl)cc3C2)c2cccnc21.ClCc1cnc(Cl)cc1CCl.O=C(O)c1ccncc1C(=O)O.OCc1cnc(Cl)cc1CO
InChIInChI=1S/C20H24ClN3O2Si.C9H8ClNO4.C9H10NO5.C9H9NO4.C7H6Cl3N.C7H8ClNO2.C7H5NO4/c1-27(2,3)8-7-26-13-24-18-16(5-4-6-22-18)20(19(24)25)10-14-9-17(21)23-12-15(14)11-20;1-14-8(12)5-3-7(10)11-4-6(5)9(13)15-2;1-14-8(11)6-3-4-10(13)5-7(6)9(12)15-2;1-13-8(11)6-3-4-10-5-7(6)9(12)14-2;8-2-5-1-7(10)11-4-6(5)3-9;8-7-1-5(3-10)6(4-11)2-9-7;9-6(10)4-1-2-8-3-5(4)7(11)12/h4-6,9,12H,7-8,10-11,13H2,1-3H3;3-4H,1-2H3;3-5,13H,1-2H3;3-5H,1-2H3;1,4H,2-3H2;1-2,10-11H,3-4H2;1-3H,(H,9,10)(H,11,12)/q;;+1;;;;
InChIKeyNXJNNACSGFIMPD-UHFFFAOYSA-N
XLogP9.98
TPSA416.74 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.15
LogP ≤ 59.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid with MolForge

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Related Compounds

6-Chloro-2,3-bis(chloromethyl)pyridine;[6-chloro-2-(hydroxymethyl)-3-pyridinyl]methanol;2-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-2,3-dicarboxylate;dimethyl 1-oxidopyridin-1-ium-2,3-dicarboxylate;dimethyl pyridine-2,3-dicarboxylate;pyridine-2,3-dicarboxylic acid
CID 158522742
6-aminopyridine-3-carboxylic acid;azane;N,N-diethylethanamine;methanol;methyl 6-amino-2-chloropyridine-3-carboxylate;methyl 6-aminopyridine-3-carboxylate;methyl 2-chloro-6-(1,3-dioxoisoindol-2-yl)pyridine-3-carboxylate;methyl 6-(1,3-dioxoisoindol-2-yl)-1-hydroxypyridin-1-ium-3-carboxylate;methyl 6-(1,3-dioxoisoindol-2-yl)pyridine-3-carboxylate;phosphoryl trichloride
CID 160770085

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid?
The IUPAC name of 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid (CID 159912699) is 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid.
What is the SMILES notation for 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid?
The canonical SMILES for 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid is COC(=O)c1cc[n+](O)cc1C(=O)OC.COC(=O)c1ccncc1C(=O)OC.COC(=O)c1cnc(Cl)cc1C(=O)OC.C[Si](C)(C)CCOCN1C(=O)C2(Cc3cnc(Cl)cc3C2)c2cccnc21.ClCc1cnc(Cl)cc1CCl.O=C(O)c1ccncc1C(=O)O.OCc1cnc(Cl)cc1CO.
What is the InChIKey of 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid?
The InChIKey is NXJNNACSGFIMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2Si.C9H8ClNO4.C9H10NO5.C9H9NO4.C7H6Cl3N.C7H8ClNO2.C7H5NO4/c1-27(2,3)8-7-26-13-24-18-16(5-4-6-22-18)20(19(24)25)10-14-9-17(21)23-12-15(14)11-20;1-14-8(12)5-3-7(10)11-4-6(5)9(13)15-2;1-14-8(11)6-3-4-10(13)5-7(6)9(12)15-2;1-13-8(11)6-3-4-10-5-7(6)9(12)14-2;8-2-5-1-7(10)11-4-6(5)3-9;8-7-1-5(3-10)6(4-11)2-9-7;9-6(10)4-1-2-8-3-5(4)7(11)12/h4-6,9,12H,7-8,10-11,13H2,1-3H3;3-4H,1-2H3;3-5,13H,1-2H3;3-5H,1-2H3;1,4H,2-3H2;1-2,10-11H,3-4H2;1-3H,(H,9,10)(H,11,12)/q;;+1;;;;.
What are the key properties of 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid?
2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid has a molecular weight of 1590.15 g/mol, XLogP of 9.98, 17 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-bis(chloromethyl)pyridine;[2-chloro-5-(hydroxymethyl)-4-pyridinyl]methanol;3-chloro-1'-(2-trimethylsilylethoxymethyl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one;dimethyl 6-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid is sourced from PubChem (CID 159912699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).