2-ethynoxybenzaldehyde

C9H6O2 — CID 12559935

IUPAC2-ethynoxybenzaldehyde
SMILESC#COc1ccccc1C=O
InChIInChI=1S/C9H6O2/c1-2-11-9-6-4-3-5-8(9)7-10/h1,3-7H
InChIKeyFVHMICYPBJJKRS-UHFFFAOYSA-N
MW146.14 g/mol
LogP1.47
Rot. Bonds2

About 2-ethynoxybenzaldehyde

2-ethynoxybenzaldehyde (PubChem CID 12559935) has the molecular formula C9H6O2 and a molecular weight of 146.14 g/mol. Its IUPAC name is 2-ethynoxybenzaldehyde.

Molecular Properties

Compound Name2-ethynoxybenzaldehyde
PubChem CID12559935
Molecular FormulaC9H6O2
Molecular Weight146.14 g/mol
Exact Mass146.04
IUPAC Name2-ethynoxybenzaldehyde
SMILESC#COc1ccccc1C=O
InChIInChI=1S/C9H6O2/c1-2-11-9-6-4-3-5-8(9)7-10/h1,3-7H
InChIKeyFVHMICYPBJJKRS-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 51.47
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

(2-formylphenyl) cyanate;sulfuric acid
CID 162321679
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
bis(2-formylphenoxy)-oxophosphanium
CID 87515933
2-methylperoxybenzaldehyde
CID 23505479
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde
CID 145109455
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 693298
(2-formylphenyl) nitrate;methanol
CID 175529828
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
(2-formylphenyl) ethanesulfonate
CID 142982567

Frequently Asked Questions

What is the IUPAC name of 2-ethynoxybenzaldehyde?
The IUPAC name of 2-ethynoxybenzaldehyde (CID 12559935) is 2-ethynoxybenzaldehyde.
What is the SMILES notation for 2-ethynoxybenzaldehyde?
The canonical SMILES for 2-ethynoxybenzaldehyde is C#COc1ccccc1C=O.
What is the InChIKey of 2-ethynoxybenzaldehyde?
The InChIKey is FVHMICYPBJJKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2/c1-2-11-9-6-4-3-5-8(9)7-10/h1,3-7H.
What are the key properties of 2-ethynoxybenzaldehyde?
2-ethynoxybenzaldehyde has a molecular weight of 146.14 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynoxybenzaldehyde is sourced from PubChem (CID 12559935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).