1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile

C13H13N3O — CID 47002146

IUPAC1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)n1cc(C#N)c2cc(C=O)cnc21
InChIInChI=1S/C13H13N3O/c1-13(2,3)16-7-10(5-14)11-4-9(8-17)6-15-12(11)16/h4,6-8H,1-3H3
InChIKeyOTBGTILLAONBGQ-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.48
Rot. Bonds1

About 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile

1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 47002146) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID47002146
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)n1cc(C#N)c2cc(C=O)cnc21
InChIInChI=1S/C13H13N3O/c1-13(2,3)16-7-10(5-14)11-4-9(8-17)6-15-12(11)16/h4,6-8H,1-3H3
InChIKeyOTBGTILLAONBGQ-UHFFFAOYSA-N
XLogP2.48
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 47002146) is 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile is CC(C)(C)n1cc(C#N)c2cc(C=O)cnc21.
What is the InChIKey of 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is OTBGTILLAONBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-13(2,3)16-7-10(5-14)11-4-9(8-17)6-15-12(11)16/h4,6-8H,1-3H3.
What are the key properties of 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile?
1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-formylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 47002146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).