3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

C8H5BrN2O2 — CID 69378688

IUPAC3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cccnc2c1Br
InChIInChI=1S/C8H5BrN2O2/c9-5-6-4(2-1-3-10-6)11-7(5)8(12)13/h1-3,11H,(H,12,13)
InChIKeyAHSXJKUNBQDRRU-UHFFFAOYSA-N
MW241.04 g/mol
LogP2.02
Rot. Bonds1

About 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 69378688) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID69378688
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Name3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cccnc2c1Br
InChIInChI=1S/C8H5BrN2O2/c9-5-6-4(2-1-3-10-6)11-7(5)8(12)13/h1-3,11H,(H,12,13)
InChIKeyAHSXJKUNBQDRRU-UHFFFAOYSA-N
XLogP2.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 69378688) is 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is O=C(O)c1[nH]c2cccnc2c1Br.
What is the InChIKey of 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is AHSXJKUNBQDRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c9-5-6-4(2-1-3-10-6)11-7(5)8(12)13/h1-3,11H,(H,12,13).
What are the key properties of 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 241.04 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 69378688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).