3-ethynylbenzaldehyde

C9H6O — CID 2771644

IUPAC3-ethynylbenzaldehyde
SMILESC#Cc1cccc(C=O)c1
InChIInChI=1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
InChIKeyIGIUWNVGCVCNPV-UHFFFAOYSA-N
MW130.15 g/mol
LogP1.48
Rot. Bonds1

About 3-ethynylbenzaldehyde

3-ethynylbenzaldehyde (PubChem CID 2771644) has the molecular formula C9H6O and a molecular weight of 130.15 g/mol. Its IUPAC name is 3-ethynylbenzaldehyde.

Molecular Properties

Compound Name3-ethynylbenzaldehyde
PubChem CID2771644
Molecular FormulaC9H6O
Molecular Weight130.15 g/mol
Exact Mass130.04
IUPAC Name3-ethynylbenzaldehyde
SMILESC#Cc1cccc(C=O)c1
InChIInChI=1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
InChIKeyIGIUWNVGCVCNPV-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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Related Compounds

3-(3-ethynylphenyl)prop-2-enal
CID 169458723
3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
CID 163197805
1-ethynyl-3-propa-1,2-dienylbenzene
CID 143581465
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-formylbenzonitrile;propanal
CID 174810300
3-prop-2-ynylbenzaldehyde
CID 55262963
3-(3-ethynylphenyl)-N-methylprop-2-en-1-amine
CID 169473160
methyl 3-(3-formylphenyl)prop-2-ynoate
CID 122242925
benzene-1,3-dicarbaldehyde;carbon monoxide;chromium
CID 11161539
4-ethynylphthalaldehyde
CID 141496922
2-ethynyl-3-(3-formylphenyl)benzaldehyde
CID 88653011
2-[(E)-2-(3-ethynylphenyl)ethenyl]-6-methylpyridine
CID 18763112

Frequently Asked Questions

What is the IUPAC name of 3-ethynylbenzaldehyde?
The IUPAC name of 3-ethynylbenzaldehyde (CID 2771644) is 3-ethynylbenzaldehyde.
What is the SMILES notation for 3-ethynylbenzaldehyde?
The canonical SMILES for 3-ethynylbenzaldehyde is C#Cc1cccc(C=O)c1.
What is the InChIKey of 3-ethynylbenzaldehyde?
The InChIKey is IGIUWNVGCVCNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H.
What are the key properties of 3-ethynylbenzaldehyde?
3-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 3-ethynylbenzaldehyde is sourced from PubChem (CID 2771644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).