2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid

C79H79Cl8N12O21+ — CID 159279930

IUPAC2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid
SMILESCN1Cc2ccnc(Cl)c2C1.COC(=O)c1cc[n+](O)cc1C(=O)OC.COC(=O)c1ccnc(Cl)c1C(=O)OC.COC(=O)c1ccncc1C(=O)OC.COc1ccc(CN2Cc3ccnc(Cl)c3C2)c(OC)c1.ClCc1ccnc(Cl)c1CCl.Clc1nccc2c1CNC2.O=C(O)c1ccncc1C(=O)O.OCc1ccnc(Cl)c1CO
InChIInChI=1S/C16H17ClN2O2.C9H8ClNO4.C9H10NO5.C9H9NO4.C8H9ClN2.C7H6Cl3N.C7H7ClN2.C7H8ClNO2.C7H5NO4/c1-20-13-4-3-12(15(7-13)21-2)9-19-8-11-5-6-18-16(17)14(11)10-19;1-14-8(12)5-3-4-11-7(10)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;1-11-4-6-2-3-10-8(9)7(6)5-11;8-3-5-1-2-11-7(10)6(5)4-9;8-7-6-4-9-3-5(6)1-2-10-7;8-7-6(4-11)5(3-10)1-2-9-7;9-6(10)4-1-2-8-3-5(4)7(11)12/h3-7H,8-10H2,1-2H3;3-4H,1-2H3;3-5,13H,1-2H3;3-5H,1-2H3;2-3H,4-5H2,1H3;1-2H,3-4H2;1-2,9H,3-4H2;1-2,10-11H,3-4H2;1-3H,(H,9,10)(H,11,12)/q;;+1;;;;;;
InChIKeyKYTYXJDZYZXAKI-UHFFFAOYSA-N
MW1816.19 g/mol
LogP12.44
Rot. Bonds16

About 2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid

2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid (PubChem CID 159279930) has the molecular formula C79H79Cl8N12O21+ and a molecular weight of 1816.19 g/mol. Its IUPAC name is 2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-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-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid
PubChem CID159279930
Molecular FormulaC79H79Cl8N12O21+
Molecular Weight1816.19 g/mol
Exact Mass1811.30
IUPAC Name2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid
SMILESCN1Cc2ccnc(Cl)c2C1.COC(=O)c1cc[n+](O)cc1C(=O)OC.COC(=O)c1ccnc(Cl)c1C(=O)OC.COC(=O)c1ccncc1C(=O)OC.COc1ccc(CN2Cc3ccnc(Cl)c3C2)c(OC)c1.ClCc1ccnc(Cl)c1CCl.Clc1nccc2c1CNC2.O=C(O)c1ccncc1C(=O)O.OCc1ccnc(Cl)c1CO
InChIInChI=1S/C16H17ClN2O2.C9H8ClNO4.C9H10NO5.C9H9NO4.C8H9ClN2.C7H6Cl3N.C7H7ClN2.C7H8ClNO2.C7H5NO4/c1-20-13-4-3-12(15(7-13)21-2)9-19-8-11-5-6-18-16(17)14(11)10-19;1-14-8(12)5-3-4-11-7(10)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;1-11-4-6-2-3-10-8(9)7(6)5-11;8-3-5-1-2-11-7(10)6(5)4-9;8-7-6-4-9-3-5(6)1-2-10-7;8-7-6(4-11)5(3-10)1-2-9-7;9-6(10)4-1-2-8-3-5(4)7(11)12/h3-7H,8-10H2,1-2H3;3-4H,1-2H3;3-5,13H,1-2H3;3-5H,1-2H3;2-3H,4-5H2,1H3;1-2H,3-4H2;1-2,9H,3-4H2;1-2,10-11H,3-4H2;1-3H,(H,9,10)(H,11,12)/q;;+1;;;;;;
InChIKeyKYTYXJDZYZXAKI-UHFFFAOYSA-N
XLogP12.44
TPSA437.06 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001816.19
LogP ≤ 512.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-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

4-Amino-6-chloropyridine-3-carbaldehyde;(4-amino-6-chloro-3-pyridinyl)methanol;(2,4-dimethoxyphenyl)methanamine;dioxomanganese;ethyl 4-amino-6-chloropyridine-3-carboxylate;ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 3-methylbutanoate
CID 159373533

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-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-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid (CID 159279930) is 2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-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-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-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-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid is CN1Cc2ccnc(Cl)c2C1.COC(=O)c1cc[n+](O)cc1C(=O)OC.COC(=O)c1ccnc(Cl)c1C(=O)OC.COC(=O)c1ccncc1C(=O)OC.COc1ccc(CN2Cc3ccnc(Cl)c3C2)c(OC)c1.ClCc1ccnc(Cl)c1CCl.Clc1nccc2c1CNC2.O=C(O)c1ccncc1C(=O)O.OCc1ccnc(Cl)c1CO.
What is the InChIKey of 2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-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 KYTYXJDZYZXAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2.C9H8ClNO4.C9H10NO5.C9H9NO4.C8H9ClN2.C7H6Cl3N.C7H7ClN2.C7H8ClNO2.C7H5NO4/c1-20-13-4-3-12(15(7-13)21-2)9-19-8-11-5-6-18-16(17)14(11)10-19;1-14-8(12)5-3-4-11-7(10)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;1-11-4-6-2-3-10-8(9)7(6)5-11;8-3-5-1-2-11-7(10)6(5)4-9;8-7-6-4-9-3-5(6)1-2-10-7;8-7-6(4-11)5(3-10)1-2-9-7;9-6(10)4-1-2-8-3-5(4)7(11)12/h3-7H,8-10H2,1-2H3;3-4H,1-2H3;3-5,13H,1-2H3;3-5H,1-2H3;2-3H,4-5H2,1H3;1-2H,3-4H2;1-2,9H,3-4H2;1-2,10-11H,3-4H2;1-3H,(H,9,10)(H,11,12)/q;;+1;;;;;;.
What are the key properties of 2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-chloropyridine-3,4-dicarboxylate;dimethyl 1-hydroxypyridin-1-ium-3,4-dicarboxylate;dimethyl pyridine-3,4-dicarboxylate;pyridine-3,4-dicarboxylic acid?
2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-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 1816.19 g/mol, XLogP of 12.44, 16 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-bis(chloromethyl)pyridine;4-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine;[2-chloro-3-(hydroxymethyl)-4-pyridinyl]methanol;4-chloro-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridine;dimethyl 2-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 159279930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).