3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde

C9H8N2O2 — CID 126675251

IUPAC3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde
SMILESO=Cn1cc(CO)c2cccnc21
InChIInChI=1S/C9H8N2O2/c12-5-7-4-11(6-13)9-8(7)2-1-3-10-9/h1-4,6,12H,5H2
InChIKeyCJPIBHCTCARTQJ-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.57
Rot. Bonds2

About 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde

3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde (PubChem CID 126675251) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde.

Molecular Properties

Compound Name3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde
PubChem CID126675251
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde
SMILESO=Cn1cc(CO)c2cccnc21
InChIInChI=1S/C9H8N2O2/c12-5-7-4-11(6-13)9-8(7)2-1-3-10-9/h1-4,6,12H,5H2
InChIKeyCJPIBHCTCARTQJ-UHFFFAOYSA-N
XLogP0.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
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 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde?
The IUPAC name of 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde (CID 126675251) is 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde.
What is the SMILES notation for 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde?
The canonical SMILES for 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde is O=Cn1cc(CO)c2cccnc21.
What is the InChIKey of 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde?
The InChIKey is CJPIBHCTCARTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-5-7-4-11(6-13)9-8(7)2-1-3-10-9/h1-4,6,12H,5H2.
What are the key properties of 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde?
3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde has a molecular weight of 176.18 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carbaldehyde is sourced from PubChem (CID 126675251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).