6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde

C8H6O2 — CID 88729833

IUPAC6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=C=C1C=CC=CC1C=O
InChIInChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-5,7H
InChIKeyLULWASAYMJSAPB-UHFFFAOYSA-N
MW134.13 g/mol
LogP0.69
Rot. Bonds1

About 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde

6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 88729833) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID88729833
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Name6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=C=C1C=CC=CC1C=O
InChIInChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-5,7H
InChIKeyLULWASAYMJSAPB-UHFFFAOYSA-N
XLogP0.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde (CID 88729833) is 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde is O=C=C1C=CC=CC1C=O.
What is the InChIKey of 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is LULWASAYMJSAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-5,7H.
What are the key properties of 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde?
6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 134.13 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 88729833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).