5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C30H26BBr3N8O6 — CID 159622474

IUPAC5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.O=[N+]([O-])c1cnc(Br)cc1-c1cnc2[nH]ccc2c1.O=[N+]([O-])c1cnc(Br)cc1Br
InChIInChI=1S/C13H17BN2O2.C12H7BrN4O2.C5H2Br2N2O2/c1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10;13-11-4-9(10(6-15-11)17(18)19)8-3-7-1-2-14-12(7)16-5-8;6-3-1-5(7)8-2-4(3)9(10)11/h5-8H,1-4H3,(H,15,16);1-6H,(H,14,16);1-2H
InChIKeyMOBHXKUJLXCUCN-UHFFFAOYSA-N
MW845.11 g/mol
LogP7.67
Rot. Bonds4

About 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159622474) has the molecular formula C30H26BBr3N8O6 and a molecular weight of 845.11 g/mol. Its IUPAC name is 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID159622474
Molecular FormulaC30H26BBr3N8O6
Molecular Weight845.11 g/mol
Exact Mass841.96
IUPAC Name5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.O=[N+]([O-])c1cnc(Br)cc1-c1cnc2[nH]ccc2c1.O=[N+]([O-])c1cnc(Br)cc1Br
InChIInChI=1S/C13H17BN2O2.C12H7BrN4O2.C5H2Br2N2O2/c1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10;13-11-4-9(10(6-15-11)17(18)19)8-3-7-1-2-14-12(7)16-5-8;6-3-1-5(7)8-2-4(3)9(10)11/h5-8H,1-4H3,(H,15,16);1-6H,(H,14,16);1-2H
InChIKeyMOBHXKUJLXCUCN-UHFFFAOYSA-N
XLogP7.67
TPSA187.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.11
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'}

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Related Compounds

5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90078560
6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine;4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)pyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157055638
5-bromo-1H-pyrrolo[2,3-b]pyridine;5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157096250
6-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;6-bromo-1H-pyrrolo[2,3-b]pyridine
CID 157234341
12-Bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tert-butyl 4-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 157317830
3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine
CID 157407467
3-bromo-5-nitropyridin-2-amine;ethane;2-methyl-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine;5-nitro-3-prop-1-ynylpyridin-2-amine;5-nitropyridin-2-amine;prop-1-yne
CID 157412019
4-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 157545200
5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;5-(5-nitro-2-phenyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;phenylboronic acid
CID 157730625
12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine
CID 158029458
8-bromo-6-chloroimidazo[1,2-a]pyridine;5-bromo-2-nitropyridine;6-chloro-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridin-8-amine;6-(5H-cyclopenta[b]pyridin-3-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-a]pyridin-8-amine;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;1-ethylpiperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[b]pyridine;hydrochloride
CID 158117864
5-bromo-1H-pyrrolo[2,3-b]pyridine;pyridin-3-ylboronic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 158281822

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 159622474) is 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.O=[N+]([O-])c1cnc(Br)cc1-c1cnc2[nH]ccc2c1.O=[N+]([O-])c1cnc(Br)cc1Br.
What is the InChIKey of 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MOBHXKUJLXCUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C12H7BrN4O2.C5H2Br2N2O2/c1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10;13-11-4-9(10(6-15-11)17(18)19)8-3-7-1-2-14-12(7)16-5-8;6-3-1-5(7)8-2-4(3)9(10)11/h5-8H,1-4H3,(H,15,16);1-6H,(H,14,16);1-2H.
What are the key properties of 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 845.11 g/mol, XLogP of 7.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-5-nitro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;2,4-dibromo-5-nitropyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159622474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).