6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C8H4BrN3 — CID 24729592

IUPAC6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESN#Cc1cc(Br)nc2[nH]ccc12
InChIInChI=1S/C8H4BrN3/c9-7-3-5(4-10)6-1-2-11-8(6)12-7/h1-3H,(H,11,12)
InChIKeyBOZYLNVZPZHGBQ-UHFFFAOYSA-N
MW222.05 g/mol
LogP2.20
Rot. Bonds

About 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 24729592) has the molecular formula C8H4BrN3 and a molecular weight of 222.05 g/mol. Its IUPAC name is 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID24729592
Molecular FormulaC8H4BrN3
Molecular Weight222.05 g/mol
Exact Mass220.96
IUPAC Name6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESN#Cc1cc(Br)nc2[nH]ccc12
InChIInChI=1S/C8H4BrN3/c9-7-3-5(4-10)6-1-2-11-8(6)12-7/h1-3H,(H,11,12)
InChIKeyBOZYLNVZPZHGBQ-UHFFFAOYSA-N
XLogP2.20
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile 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 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 24729592) is 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is N#Cc1cc(Br)nc2[nH]ccc12.
What is the InChIKey of 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is BOZYLNVZPZHGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3/c9-7-3-5(4-10)6-1-2-11-8(6)12-7/h1-3H,(H,11,12).
What are the key properties of 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 222.05 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 24729592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).