tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C12H15BrN2O2 — CID 84731032

IUPACtert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(Br)nc2C1
InChIInChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-6-8-4-5-10(13)14-9(8)7-15/h4-5H,6-7H2,1-3H3
InChIKeyFNHMWUZWVPZOOH-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.09
Rot. Bonds

About tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 84731032) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID84731032
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Nametert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(Br)nc2C1
InChIInChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-6-8-4-5-10(13)14-9(8)7-15/h4-5H,6-7H2,1-3H3
InChIKeyFNHMWUZWVPZOOH-UHFFFAOYSA-N
XLogP3.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 84731032) is tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(Br)nc2C1.
What is the InChIKey of tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is FNHMWUZWVPZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-6-8-4-5-10(13)14-9(8)7-15/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 299.17 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 84731032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).