6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine

C11H9BrN2 — CID 170466224

IUPAC6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine
SMILESBrCCC#Cc1cnc2cc[nH]c2c1
InChIInChI=1S/C11H9BrN2/c12-5-2-1-3-9-7-11-10(14-8-9)4-6-13-11/h4,6-8,13H,2,5H2
InChIKeyGGZVVNFXKGWAHG-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.70
Rot. Bonds1

About 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine

6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 170466224) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID170466224
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine
SMILESBrCCC#Cc1cnc2cc[nH]c2c1
InChIInChI=1S/C11H9BrN2/c12-5-2-1-3-9-7-11-10(14-8-9)4-6-13-11/h4,6-8,13H,2,5H2
InChIKeyGGZVVNFXKGWAHG-UHFFFAOYSA-N
XLogP2.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
CID 170471391
ethane;6-methyl-1H-pyrrolo[3,2-b]pyridine;propane
CID 142447462
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
CID 170466826
6-(4-bromobut-1-ynyl)-1,3-benzothiazole
CID 170466233
5-(4-bromobut-1-ynyl)pyrimidine-2-carboxylic acid
CID 170466052
2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethanol
CID 89389519
4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
CID 170464446
5-[4-(4-bromobut-1-ynyl)phenyl]-1H-imidazole
CID 170466816
(1R)-1-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethane-1,2-diamine
CID 97056959
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
6-(4-bromobut-1-ynyl)-4-chloroquinoline
CID 170466829

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine (CID 170466224) is 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine is BrCCC#Cc1cnc2cc[nH]c2c1.
What is the InChIKey of 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is GGZVVNFXKGWAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c12-5-2-1-3-9-7-11-10(14-8-9)4-6-13-11/h4,6-8,13H,2,5H2.
What are the key properties of 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine?
6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 249.11 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 170466224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).