3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate

C46H50Br6N8O11 — CID 158044496

IUPAC3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate
SMILESCC(C)(C)ON1Cc2cc(Br)cnc2C1=O.COC(=O)c1ncc(Br)cc1C.COC(=O)c1ncc(Br)cc1CBr.COC(=O)c1ncc(Br)cc1CNOC(C)(C)C.O=C1c2ncc(Br)cc2CN1O
InChIInChI=1S/C12H17BrN2O3.C11H13BrN2O2.C8H7Br2NO2.C8H8BrNO2.C7H5BrN2O2/c1-12(2,3)18-15-6-8-5-9(13)7-14-10(8)11(16)17-4;1-11(2,3)16-14-6-7-4-8(12)5-13-9(7)10(14)15;1-13-8(12)7-5(3-9)2-6(10)4-11-7;1-5-3-6(9)4-10-7(5)8(11)12-2;8-5-1-4-3-10(12)7(11)6(4)9-2-5/h5,7,15H,6H2,1-4H3;4-5H,6H2,1-3H3;2,4H,3H2,1H3;3-4H,1-2H3;1-2,12H,3H2
InChIKeyFISYUXFFIHAFSP-UHFFFAOYSA-N
MW1370.37 g/mol
LogP10.63
Rot. Bonds8

About 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate

3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate (PubChem CID 158044496) has the molecular formula C46H50Br6N8O11 and a molecular weight of 1370.37 g/mol. Its IUPAC name is 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate
PubChem CID158044496
Molecular FormulaC46H50Br6N8O11
Molecular Weight1370.37 g/mol
Exact Mass1363.87
IUPAC Name3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate
SMILESCC(C)(C)ON1Cc2cc(Br)cnc2C1=O.COC(=O)c1ncc(Br)cc1C.COC(=O)c1ncc(Br)cc1CBr.COC(=O)c1ncc(Br)cc1CNOC(C)(C)C.O=C1c2ncc(Br)cc2CN1O
InChIInChI=1S/C12H17BrN2O3.C11H13BrN2O2.C8H7Br2NO2.C8H8BrNO2.C7H5BrN2O2/c1-12(2,3)18-15-6-8-5-9(13)7-14-10(8)11(16)17-4;1-11(2,3)16-14-6-7-4-8(12)5-13-9(7)10(14)15;1-13-8(12)7-5(3-9)2-6(10)4-11-7;1-5-3-6(9)4-10-7(5)8(11)12-2;8-5-1-4-3-10(12)7(11)6(4)9-2-5/h5,7,15H,6H2,1-4H3;4-5H,6H2,1-3H3;2,4H,3H2,1H3;3-4H,1-2H3;1-2,12H,3H2
InChIKeyFISYUXFFIHAFSP-UHFFFAOYSA-N
XLogP10.63
TPSA234.69 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.37
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate?
The IUPAC name of 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate (CID 158044496) is 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate.
What is the SMILES notation for 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate?
The canonical SMILES for 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate is CC(C)(C)ON1Cc2cc(Br)cnc2C1=O.COC(=O)c1ncc(Br)cc1C.COC(=O)c1ncc(Br)cc1CBr.COC(=O)c1ncc(Br)cc1CNOC(C)(C)C.O=C1c2ncc(Br)cc2CN1O.
What is the InChIKey of 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate?
The InChIKey is FISYUXFFIHAFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3.C11H13BrN2O2.C8H7Br2NO2.C8H8BrNO2.C7H5BrN2O2/c1-12(2,3)18-15-6-8-5-9(13)7-14-10(8)11(16)17-4;1-11(2,3)16-14-6-7-4-8(12)5-13-9(7)10(14)15;1-13-8(12)7-5(3-9)2-6(10)4-11-7;1-5-3-6(9)4-10-7(5)8(11)12-2;8-5-1-4-3-10(12)7(11)6(4)9-2-5/h5,7,15H,6H2,1-4H3;4-5H,6H2,1-3H3;2,4H,3H2,1H3;3-4H,1-2H3;1-2,12H,3H2.
What are the key properties of 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate?
3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate has a molecular weight of 1370.37 g/mol, XLogP of 10.63, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one;3-bromo-6-[(2-methylpropan-2-yl)oxy]-5H-pyrrolo[3,4-b]pyridin-7-one;methyl 5-bromo-3-(bromomethyl)pyridine-2-carboxylate;methyl 5-bromo-3-[[(2-methylpropan-2-yl)oxyamino]methyl]pyridine-2-carboxylate;methyl 5-bromo-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 158044496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).