2-ethynyl-3-(3-formylphenyl)benzaldehyde

C16H10O2 — CID 88653011

IUPAC2-ethynyl-3-(3-formylphenyl)benzaldehyde
SMILESC#Cc1c(C=O)cccc1-c1cccc(C=O)c1
InChIInChI=1S/C16H10O2/c1-2-15-14(11-18)7-4-8-16(15)13-6-3-5-12(9-13)10-17/h1,3-11H
InChIKeyQZWOSRALKWDSQJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.96
Rot. Bonds3

About 2-ethynyl-3-(3-formylphenyl)benzaldehyde

2-ethynyl-3-(3-formylphenyl)benzaldehyde (PubChem CID 88653011) has the molecular formula C16H10O2 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-ethynyl-3-(3-formylphenyl)benzaldehyde.

Molecular Properties

Compound Name2-ethynyl-3-(3-formylphenyl)benzaldehyde
PubChem CID88653011
Molecular FormulaC16H10O2
Molecular Weight234.25 g/mol
Exact Mass234.07
IUPAC Name2-ethynyl-3-(3-formylphenyl)benzaldehyde
SMILESC#Cc1c(C=O)cccc1-c1cccc(C=O)c1
InChIInChI=1S/C16H10O2/c1-2-15-14(11-18)7-4-8-16(15)13-6-3-5-12(9-13)10-17/h1,3-11H
InChIKeyQZWOSRALKWDSQJ-UHFFFAOYSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.96
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-ethynyl-3-(3-formylphenyl)benzaldehyde?
The IUPAC name of 2-ethynyl-3-(3-formylphenyl)benzaldehyde (CID 88653011) is 2-ethynyl-3-(3-formylphenyl)benzaldehyde.
What is the SMILES notation for 2-ethynyl-3-(3-formylphenyl)benzaldehyde?
The canonical SMILES for 2-ethynyl-3-(3-formylphenyl)benzaldehyde is C#Cc1c(C=O)cccc1-c1cccc(C=O)c1.
What is the InChIKey of 2-ethynyl-3-(3-formylphenyl)benzaldehyde?
The InChIKey is QZWOSRALKWDSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O2/c1-2-15-14(11-18)7-4-8-16(15)13-6-3-5-12(9-13)10-17/h1,3-11H.
What are the key properties of 2-ethynyl-3-(3-formylphenyl)benzaldehyde?
2-ethynyl-3-(3-formylphenyl)benzaldehyde has a molecular weight of 234.25 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3-(3-formylphenyl)benzaldehyde is sourced from PubChem (CID 88653011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).