5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

C8H5ClN2O — CID 46856477

IUPAC5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C8H5ClN2O/c9-6-1-7-5(4-12)2-10-8(7)11-3-6/h1-4H,(H,10,11)
InChIKeyNKTDCYOZPANZSE-UHFFFAOYSA-N
MW180.59 g/mol
LogP2.03
Rot. Bonds1

About 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 46856477) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID46856477
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C8H5ClN2O/c9-6-1-7-5(4-12)2-10-8(7)11-3-6/h1-4H,(H,10,11)
InChIKeyNKTDCYOZPANZSE-UHFFFAOYSA-N
XLogP2.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 46856477) is 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is O=Cc1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is NKTDCYOZPANZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-6-1-7-5(4-12)2-10-8(7)11-3-6/h1-4H,(H,10,11).
What are the key properties of 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 180.59 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 46856477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).