4-ethynylbenzaldehyde

C9H6O — CID 2771645

IUPAC4-ethynylbenzaldehyde
SMILESC#Cc1ccc(C=O)cc1
InChIInChI=1S/C9H6O/c1-2-8-3-5-9(7-10)6-4-8/h1,3-7H
InChIKeyBGMHQBQFJYJLBP-UHFFFAOYSA-N
MW130.15 g/mol
LogP1.48
Rot. Bonds1

About 4-ethynylbenzaldehyde

4-ethynylbenzaldehyde (PubChem CID 2771645) has the molecular formula C9H6O and a molecular weight of 130.15 g/mol. Its IUPAC name is 4-ethynylbenzaldehyde.

Molecular Properties

Compound Name4-ethynylbenzaldehyde
PubChem CID2771645
Molecular FormulaC9H6O
Molecular Weight130.15 g/mol
Exact Mass130.04
IUPAC Name4-ethynylbenzaldehyde
SMILESC#Cc1ccc(C=O)cc1
InChIInChI=1S/C9H6O/c1-2-8-3-5-9(7-10)6-4-8/h1,3-7H
InChIKeyBGMHQBQFJYJLBP-UHFFFAOYSA-N
XLogP1.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-ethynylbenzaldehyde?
The IUPAC name of 4-ethynylbenzaldehyde (CID 2771645) is 4-ethynylbenzaldehyde.
What is the SMILES notation for 4-ethynylbenzaldehyde?
The canonical SMILES for 4-ethynylbenzaldehyde is C#Cc1ccc(C=O)cc1.
What is the InChIKey of 4-ethynylbenzaldehyde?
The InChIKey is BGMHQBQFJYJLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O/c1-2-8-3-5-9(7-10)6-4-8/h1,3-7H.
What are the key properties of 4-ethynylbenzaldehyde?
4-ethynylbenzaldehyde has a molecular weight of 130.15 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylbenzaldehyde is sourced from PubChem (CID 2771645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).