3-Pyridinecarboxaldehyde

C6H5NO — CID 10371

IUPACpyridine-3-carbaldehyde
SMILESC1=CC(=CN=C1)C=O
InChIInChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
InChIKeyQJZUKDFHGGYHMC-UHFFFAOYSA-N
MW107.11 g/mol
LogP0.30
Rot. Bonds1

About 3-Pyridinecarboxaldehyde

3-Pyridinecarboxaldehyde (PubChem CID 10371) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is pyridine-3-carbaldehyde.

Molecular Properties

Compound Name3-Pyridinecarboxaldehyde
PubChem CID10371
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC Namepyridine-3-carbaldehyde
SMILESC1=CC(=CN=C1)C=O
InChIInChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
InChIKeyQJZUKDFHGGYHMC-UHFFFAOYSA-N
XLogP0.30
TPSA30.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity82

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Nicotinamide
CID 936
4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone
CID 47289
3-Acetylpyridine
CID 9589
N'-Methylnicotinamide
CID 64950
N,N-Diethylnicotinamide
CID 5497
1-Methylnicotinamide
CID 457
Isonicotinamide
CID 15074
2-Pyridinecarboxaldehyde
CID 14273
Nicotinohydroxamic acid
CID 71211
4-Acetylpyridine
CID 14282
4-Pyridinecarboxaldehyde
CID 13389
Phenyl-3-pyridinylmethanone
CID 21540

Frequently Asked Questions

What is the IUPAC name of 3-Pyridinecarboxaldehyde?
The IUPAC name of 3-Pyridinecarboxaldehyde (CID 10371) is pyridine-3-carbaldehyde.
What is the SMILES notation for 3-Pyridinecarboxaldehyde?
The canonical SMILES for 3-Pyridinecarboxaldehyde is C1=CC(=CN=C1)C=O.
What is the InChIKey of 3-Pyridinecarboxaldehyde?
The InChIKey is QJZUKDFHGGYHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H.
What are the key properties of 3-Pyridinecarboxaldehyde?
3-Pyridinecarboxaldehyde has a molecular weight of 107.11 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Pyridinecarboxaldehyde is sourced from PubChem (CID 10371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).