tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride

C81H70BCl5F5N17O17 — CID 167542846

About tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride

tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride (PubChem CID 167542846) has the molecular formula C81H70BCl5F5N17O17 and a molecular weight of 1836.62 g/mol. Its IUPAC name is tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride
• PubChem CID: 167542846
• Molecular Formula: C81H70BCl5F5N17O17
• Molecular Weight: 1836.62 g/mol
• Exact Mass: 1833.36
• IUPAC Name: tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.Cc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.Cl.Clc1cc2c(cn1)CNC2.Nc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccncc2)ccc1[N+](=O)[O-].OB(O)c1cccnc1
• InChI: InChI=1S/C24H16N4O6.C12H15ClN2O2.C11H7F2N3O2.C10H9F3N2O.C7H7ClN2.C7H5ClO2.C5H6BNO2.C5H4ClN3O2.ClH/c29-23(33-18-7-3-1-4-8-18)27(24(30)34-19-9-5-2-6-10-19)22-21(28(31)32)12-11-20(26-22)17-13-15-25-16-14-17;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;12-6-1-2-7(8(13)5-6)9-3-4-10(16(17)18)11(14)15-9;1-6-2-7-4-15(5-8(7)3-14-6)9(16)10(11,12)13;8-7-1-5-2-9-3-6(5)4-10-7;8-7(9)10-6-4-2-1-3-5-6;8-6(9)5-2-1-3-7-4-5;6-4-2-1-3(9(10)11)5(7)8-4;/h1-16H;4-5H,6-7H2,1-3H3;1-5H,(H2,14,15);2-3H,4-5H2,1H3;1,4,9H,2-3H2;1-5H;1-4,8-9H;1-2H,(H2,7,8);1H
• InChIKey: DBKPNQPQLQWFPA-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 469.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.62
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride?

The IUPAC name of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride (CID 167542846) is tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride.

What is the SMILES notation for tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride?

The canonical SMILES for tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride is CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.Cc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.Cl.Clc1cc2c(cn1)CNC2.Nc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccncc2)ccc1[N+](=O)[O-].OB(O)c1cccnc1.

What is the InChIKey of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride?

The InChIKey is DBKPNQPQLQWFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O6.C12H15ClN2O2.C11H7F2N3O2.C10H9F3N2O.C7H7ClN2.C7H5ClO2.C5H6BNO2.C5H4ClN3O2.ClH/c29-23(33-18-7-3-1-4-8-18)27(24(30)34-19-9-5-2-6-10-19)22-21(28(31)32)12-11-20(26-22)17-13-15-25-16-14-17;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;12-6-1-2-7(8(13)5-6)9-3-4-10(16(17)18)11(14)15-9;1-6-2-7-4-15(5-8(7)3-14-6)9(16)10(11,12)13;8-7-1-5-2-9-3-6(5)4-10-7;8-7(9)10-6-4-2-1-3-5-6;8-6(9)5-2-1-3-7-4-5;6-4-2-1-3(9(10)11)5(7)8-4;/h1-16H;4-5H,6-7H2,1-3H3;1-5H,(H2,14,15);2-3H,4-5H2,1H3;1,4,9H,2-3H2;1-5H;1-4,8-9H;1-2H,(H2,7,8);1H.

What are the key properties of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride?

tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride has a molecular weight of 1836.62 g/mol, XLogP of 16.72, 10 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;6-chloro-3-nitropyridin-2-amine;6-(2,4-difluorophenyl)-3-nitropyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyridin-4-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;pyridin-3-ylboronic acid;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 167542846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).