3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

C9H5N3O2 — CID 167733765

IUPAC3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESN#Cc1c[nH]c2nc(C(=O)O)ccc12
InChIInChI=1S/C9H5N3O2/c10-3-5-4-11-8-6(5)1-2-7(12-8)9(13)14/h1-2,4H,(H,11,12)(H,13,14)
InChIKeyWVFXLKPWLHAQGN-UHFFFAOYSA-N
MW187.16 g/mol
LogP1.13
Rot. Bonds1

About 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 167733765) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID167733765
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESN#Cc1c[nH]c2nc(C(=O)O)ccc12
InChIInChI=1S/C9H5N3O2/c10-3-5-4-11-8-6(5)1-2-7(12-8)9(13)14/h1-2,4H,(H,11,12)(H,13,14)
InChIKeyWVFXLKPWLHAQGN-UHFFFAOYSA-N
XLogP1.13
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 167733765) is 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid is N#Cc1c[nH]c2nc(C(=O)O)ccc12.
What is the InChIKey of 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is WVFXLKPWLHAQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c10-3-5-4-11-8-6(5)1-2-7(12-8)9(13)14/h1-2,4H,(H,11,12)(H,13,14).
What are the key properties of 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid?
3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 187.16 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 167733765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).