2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C9H7BrN2O — CID 13285356

IUPAC2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESO=C(CBr)c1c[nH]c2ncccc12
InChIInChI=1S/C9H7BrN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12)
InChIKeyHRNCQDZUEOUQJP-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.14
Rot. Bonds2

About 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 13285356) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID13285356
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESO=C(CBr)c1c[nH]c2ncccc12
InChIInChI=1S/C9H7BrN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12)
InChIKeyHRNCQDZUEOUQJP-UHFFFAOYSA-N
XLogP2.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 13285356) is 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is O=C(CBr)c1c[nH]c2ncccc12.
What is the InChIKey of 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is HRNCQDZUEOUQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12).
What are the key properties of 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 239.07 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 13285356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).