5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde

C9H11NO4 — CID 170817631

IUPAC5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde
SMILESO=Cc1cncc(C(O)C(O)CO)c1
InChIInChI=1S/C9H11NO4/c11-4-6-1-7(3-10-2-6)9(14)8(13)5-12/h1-4,8-9,12-14H,5H2
InChIKeyVYVQIXNJVQKPJW-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.72
Rot. Bonds4

About 5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde

5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde (PubChem CID 170817631) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde
PubChem CID170817631
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde
SMILESO=Cc1cncc(C(O)C(O)CO)c1
InChIInChI=1S/C9H11NO4/c11-4-6-1-7(3-10-2-6)9(14)8(13)5-12/h1-4,8-9,12-14H,5H2
InChIKeyVYVQIXNJVQKPJW-UHFFFAOYSA-N
XLogP-0.72
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde?
The IUPAC name of 5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde (CID 170817631) is 5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde?
The canonical SMILES for 5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde is O=Cc1cncc(C(O)C(O)CO)c1.
What is the InChIKey of 5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde?
The InChIKey is VYVQIXNJVQKPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-4-6-1-7(3-10-2-6)9(14)8(13)5-12/h1-4,8-9,12-14H,5H2.
What are the key properties of 5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde?
5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde has a molecular weight of 197.19 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3-trihydroxypropyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 170817631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).