1H-pyrrolo[2,3-b]pyridin-3-yl formate

C8H6N2O2 — CID 57163255

IUPAC1H-pyrrolo[2,3-b]pyridin-3-yl formate
SMILESO=COc1c[nH]c2ncccc12
InChIInChI=1S/C8H6N2O2/c11-5-12-7-4-10-8-6(7)2-1-3-9-8/h1-5H,(H,9,10)
InChIKeyFDCOMXQVGJERCR-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.10
Rot. Bonds2

About 1H-pyrrolo[2,3-b]pyridin-3-yl formate

1H-pyrrolo[2,3-b]pyridin-3-yl formate (PubChem CID 57163255) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-3-yl formate.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-3-yl formate
PubChem CID57163255
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name1H-pyrrolo[2,3-b]pyridin-3-yl formate
SMILESO=COc1c[nH]c2ncccc12
InChIInChI=1S/C8H6N2O2/c11-5-12-7-4-10-8-6(7)2-1-3-9-8/h1-5H,(H,9,10)
InChIKeyFDCOMXQVGJERCR-UHFFFAOYSA-N
XLogP1.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl formate?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl formate (CID 57163255) is 1H-pyrrolo[2,3-b]pyridin-3-yl formate.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-3-yl formate?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-3-yl formate is O=COc1c[nH]c2ncccc12.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-3-yl formate?
The InChIKey is FDCOMXQVGJERCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c11-5-12-7-4-10-8-6(7)2-1-3-9-8/h1-5H,(H,9,10).
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-3-yl formate?
1H-pyrrolo[2,3-b]pyridin-3-yl formate has a molecular weight of 162.15 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-3-yl formate is sourced from PubChem (CID 57163255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).