2-(4-ethynylphenyl)-2-oxoacetaldehyde

C10H6O2 — CID 175161680

IUPAC2-(4-ethynylphenyl)-2-oxoacetaldehyde
SMILESC#Cc1ccc(C(=O)C=O)cc1
InChIInChI=1S/C10H6O2/c1-2-8-3-5-9(6-4-8)10(12)7-11/h1,3-7H
InChIKeyWTKYUANHZFTNER-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.05
Rot. Bonds2

About 2-(4-ethynylphenyl)-2-oxoacetaldehyde

2-(4-ethynylphenyl)-2-oxoacetaldehyde (PubChem CID 175161680) has the molecular formula C10H6O2 and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4-ethynylphenyl)-2-oxoacetaldehyde
PubChem CID175161680
Molecular FormulaC10H6O2
Molecular Weight158.16 g/mol
Exact Mass158.04
IUPAC Name2-(4-ethynylphenyl)-2-oxoacetaldehyde
SMILESC#Cc1ccc(C(=O)C=O)cc1
InChIInChI=1S/C10H6O2/c1-2-8-3-5-9(6-4-8)10(12)7-11/h1,3-7H
InChIKeyWTKYUANHZFTNER-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-N-methylbenzamide
CID 14596430
4-ethynylbenzoic acid;hydrochloride
CID 87425407
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate
CID 173440515
(4-ethynylbenzoyl) 4-ethynylbenzoate
CID 141150660
2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate
CID 133059277
2-[4-[4-(4-oxaldehydoylphenoxy)phenoxy]phenyl]-2-oxoacetaldehyde
CID 102006088
methyl 4-ethynylbenzoate
CID 640163
(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone
CID 10859831
2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde
CID 39233469
(3-ethynylphenyl)-(4-ethynylphenyl)methanone
CID 22494575
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylphenyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4-ethynylphenyl)-2-oxoacetaldehyde (CID 175161680) is 2-(4-ethynylphenyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4-ethynylphenyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4-ethynylphenyl)-2-oxoacetaldehyde is C#Cc1ccc(C(=O)C=O)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)-2-oxoacetaldehyde?
The InChIKey is WTKYUANHZFTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2/c1-2-8-3-5-9(6-4-8)10(12)7-11/h1,3-7H.
What are the key properties of 2-(4-ethynylphenyl)-2-oxoacetaldehyde?
2-(4-ethynylphenyl)-2-oxoacetaldehyde has a molecular weight of 158.16 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)-2-oxoacetaldehyde is sourced from PubChem (CID 175161680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).