1-benzyl-2H-pyridine-4-carbaldehyde

C13H13NO — CID 57367243

IUPAC1-benzyl-2H-pyridine-4-carbaldehyde
SMILESO=CC1=CCN(Cc2ccccc2)C=C1
InChIInChI=1S/C13H13NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-8,11H,9-10H2
InChIKeyNXRBMIDRYTYDHK-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.14
Rot. Bonds3

About 1-benzyl-2H-pyridine-4-carbaldehyde

1-benzyl-2H-pyridine-4-carbaldehyde (PubChem CID 57367243) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-benzyl-2H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-2H-pyridine-4-carbaldehyde
PubChem CID57367243
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-benzyl-2H-pyridine-4-carbaldehyde
SMILESO=CC1=CCN(Cc2ccccc2)C=C1
InChIInChI=1S/C13H13NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-8,11H,9-10H2
InChIKeyNXRBMIDRYTYDHK-UHFFFAOYSA-N
XLogP2.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
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 1-benzyl-2H-pyridine-4-carbaldehyde?
The IUPAC name of 1-benzyl-2H-pyridine-4-carbaldehyde (CID 57367243) is 1-benzyl-2H-pyridine-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-2H-pyridine-4-carbaldehyde?
The canonical SMILES for 1-benzyl-2H-pyridine-4-carbaldehyde is O=CC1=CCN(Cc2ccccc2)C=C1.
What is the InChIKey of 1-benzyl-2H-pyridine-4-carbaldehyde?
The InChIKey is NXRBMIDRYTYDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-8,11H,9-10H2.
What are the key properties of 1-benzyl-2H-pyridine-4-carbaldehyde?
1-benzyl-2H-pyridine-4-carbaldehyde has a molecular weight of 199.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2H-pyridine-4-carbaldehyde is sourced from PubChem (CID 57367243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).