2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride

C13H12ClNO2 — CID 44888822

IUPAC2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride
SMILESO=Cc1cc(C[n+]2ccccc2)ccc1O.[Cl-]
InChIInChI=1S/C13H11NO2.ClH/c15-10-12-8-11(4-5-13(12)16)9-14-6-2-1-3-7-14;/h1-8,10H,9H2;1H
InChIKeyQVHLMFZPPUCOIZ-UHFFFAOYSA-N
MW249.70 g/mol
LogP-1.46
Rot. Bonds3

About 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride

2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride (PubChem CID 44888822) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride.

Molecular Properties

Compound Name2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride
PubChem CID44888822
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride
SMILESO=Cc1cc(C[n+]2ccccc2)ccc1O.[Cl-]
InChIInChI=1S/C13H11NO2.ClH/c15-10-12-8-11(4-5-13(12)16)9-14-6-2-1-3-7-14;/h1-8,10H,9H2;1H
InChIKeyQVHLMFZPPUCOIZ-UHFFFAOYSA-N
XLogP-1.46
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride?
The IUPAC name of 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride (CID 44888822) is 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride.
What is the SMILES notation for 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride?
The canonical SMILES for 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride is O=Cc1cc(C[n+]2ccccc2)ccc1O.[Cl-].
What is the InChIKey of 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride?
The InChIKey is QVHLMFZPPUCOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.ClH/c15-10-12-8-11(4-5-13(12)16)9-14-6-2-1-3-7-14;/h1-8,10H,9H2;1H.
What are the key properties of 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride?
2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride has a molecular weight of 249.70 g/mol, XLogP of -1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(pyridin-1-ium-1-ylmethyl)benzaldehyde chloride is sourced from PubChem (CID 44888822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).