4-ethynylphthalaldehyde

C10H6O2 — CID 141496922

IUPAC4-ethynylphthalaldehyde
SMILESC#Cc1ccc(C=O)c(C=O)c1
InChIInChI=1S/C10H6O2/c1-2-8-3-4-9(6-11)10(5-8)7-12/h1,3-7H
InChIKeyCWLMBLBKNFOJPK-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.29
Rot. Bonds2

About 4-ethynylphthalaldehyde

4-ethynylphthalaldehyde (PubChem CID 141496922) has the molecular formula C10H6O2 and a molecular weight of 158.16 g/mol. Its IUPAC name is 4-ethynylphthalaldehyde.

Molecular Properties

Compound Name4-ethynylphthalaldehyde
PubChem CID141496922
Molecular FormulaC10H6O2
Molecular Weight158.16 g/mol
Exact Mass158.04
IUPAC Name4-ethynylphthalaldehyde
SMILESC#Cc1ccc(C=O)c(C=O)c1
InChIInChI=1S/C10H6O2/c1-2-8-3-4-9(6-11)10(5-8)7-12/h1,3-7H
InChIKeyCWLMBLBKNFOJPK-UHFFFAOYSA-N
XLogP1.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.29
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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Related Compounds

3-ethynylbenzaldehyde
CID 2771644
6-ethynyl-2-methylquinazoline
CID 143712474
5-(4-ethynylphenyl)-2-(hydroxymethyl)benzaldehyde
CID 89357014
5-[2-(3-formyl-4-hydroxyphenyl)ethynyl]-2-hydroxybenzaldehyde
CID 102476635
5-ethynyl-2H-benzotriazole
CID 162382544
3-[(E)-but-1-enyl]-4-formylbenzonitrile
CID 145008151
6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde
CID 165164881
ethane;4-hydroxyphthalaldehyde
CID 90973394
3-formyl-4-hydroxybenzonitrile
CID 11789350
3-bromo-4-formylbenzonitrile
CID 20510518
4-(trifluoromethyl)phthalaldehyde
CID 23496648
4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
CID 169484946

Frequently Asked Questions

What is the IUPAC name of 4-ethynylphthalaldehyde?
The IUPAC name of 4-ethynylphthalaldehyde (CID 141496922) is 4-ethynylphthalaldehyde.
What is the SMILES notation for 4-ethynylphthalaldehyde?
The canonical SMILES for 4-ethynylphthalaldehyde is C#Cc1ccc(C=O)c(C=O)c1.
What is the InChIKey of 4-ethynylphthalaldehyde?
The InChIKey is CWLMBLBKNFOJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2/c1-2-8-3-4-9(6-11)10(5-8)7-12/h1,3-7H.
What are the key properties of 4-ethynylphthalaldehyde?
4-ethynylphthalaldehyde has a molecular weight of 158.16 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynylphthalaldehyde is sourced from PubChem (CID 141496922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).