phthalaldehyde

C8H6O2 — CID 4807

IUPACphthalaldehyde
SMILESO=Cc1ccccc1C=O
InChIInChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
InChIKeyZWLUXSQADUDCSB-UHFFFAOYSA-N
MW134.13 g/mol
LogP1.31
Rot. Bonds2

About phthalaldehyde

phthalaldehyde (PubChem CID 4807) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is phthalaldehyde.

Molecular Properties

Compound Namephthalaldehyde
PubChem CID4807
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Namephthalaldehyde
SMILESO=Cc1ccccc1C=O
InChIInChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
InChIKeyZWLUXSQADUDCSB-UHFFFAOYSA-N
XLogP1.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Naphthoquinone
CID 8530
Benzaldehyde
CID 240
Menadione
CID 4055
1,2-Naphthoquinone
CID 10667
Phenylacetaldehyde
CID 998
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884
2-Benzylideneheptanal
CID 1712058
2-Methylbenzaldehyde
CID 10722
1-Phenyl-1,2-propanedione
CID 11363
1-Naphthaldehyde
CID 6195
4-Ethylbenzaldehyde
CID 20861

Frequently Asked Questions

What is the IUPAC name of phthalaldehyde?
The IUPAC name of phthalaldehyde (CID 4807) is phthalaldehyde.
What is the SMILES notation for phthalaldehyde?
The canonical SMILES for phthalaldehyde is O=Cc1ccccc1C=O.
What is the InChIKey of phthalaldehyde?
The InChIKey is ZWLUXSQADUDCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H.
What are the key properties of phthalaldehyde?
phthalaldehyde has a molecular weight of 134.13 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phthalaldehyde is sourced from PubChem (CID 4807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).