2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde

C15H11NO — CID 50899890

IUPAC2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde
SMILESCc1cccc(C#Cc2ncccc2C=O)c1
InChIInChI=1S/C15H11NO/c1-12-4-2-5-13(10-12)7-8-15-14(11-17)6-3-9-16-15/h2-6,9-11H,1H3
InChIKeyINIIWHWXCCHCLH-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.60
Rot. Bonds1

About 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde

2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde (PubChem CID 50899890) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde
PubChem CID50899890
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde
SMILESCc1cccc(C#Cc2ncccc2C=O)c1
InChIInChI=1S/C15H11NO/c1-12-4-2-5-13(10-12)7-8-15-14(11-17)6-3-9-16-15/h2-6,9-11H,1H3
InChIKeyINIIWHWXCCHCLH-UHFFFAOYSA-N
XLogP2.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde (CID 50899890) is 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde is Cc1cccc(C#Cc2ncccc2C=O)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde?
The InChIKey is INIIWHWXCCHCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO/c1-12-4-2-5-13(10-12)7-8-15-14(11-17)6-3-9-16-15/h2-6,9-11H,1H3.
What are the key properties of 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde?
2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)ethynyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 50899890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).