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

C12H15BrN2O2 — CID 155164785

IUPAC3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid
SMILESCC(C)(C)c1nc2c(cc1Br)CN(C(=O)O)C2
InChIInChI=1S/C12H15BrN2O2/c1-12(2,3)10-8(13)4-7-5-15(11(16)17)6-9(7)14-10/h4H,5-6H2,1-3H3,(H,16,17)
InChIKeyLWAFYDOEKWPHGV-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.14
Rot. Bonds

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

3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid (PubChem CID 155164785) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid
PubChem CID155164785
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid
SMILESCC(C)(C)c1nc2c(cc1Br)CN(C(=O)O)C2
InChIInChI=1S/C12H15BrN2O2/c1-12(2,3)10-8(13)4-7-5-15(11(16)17)6-9(7)14-10/h4H,5-6H2,1-3H3,(H,16,17)
InChIKeyLWAFYDOEKWPHGV-UHFFFAOYSA-N
XLogP3.14
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid (CID 155164785) is 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid is CC(C)(C)c1nc2c(cc1Br)CN(C(=O)O)C2.
What is the InChIKey of 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid?
The InChIKey is LWAFYDOEKWPHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(2,3)10-8(13)4-7-5-15(11(16)17)6-9(7)14-10/h4H,5-6H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid?
3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid has a molecular weight of 299.17 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-tert-butyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 155164785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).