4-oxocyclohexa-2,5-diene-1-carbaldehyde

C7H6O2 — CID 19741942

IUPAC4-oxocyclohexa-2,5-diene-1-carbaldehyde
SMILESO=CC1C=CC(=O)C=C1
InChIInChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-6H
InChIKeyLFELPNODBDSREQ-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.50
Rot. Bonds1

About 4-oxocyclohexa-2,5-diene-1-carbaldehyde

4-oxocyclohexa-2,5-diene-1-carbaldehyde (PubChem CID 19741942) has the molecular formula C7H6O2 and a molecular weight of 122.12 g/mol. Its IUPAC name is 4-oxocyclohexa-2,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-oxocyclohexa-2,5-diene-1-carbaldehyde
PubChem CID19741942
Molecular FormulaC7H6O2
Molecular Weight122.12 g/mol
Exact Mass122.04
IUPAC Name4-oxocyclohexa-2,5-diene-1-carbaldehyde
SMILESO=CC1C=CC(=O)C=C1
InChIInChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-6H
InChIKeyLFELPNODBDSREQ-UHFFFAOYSA-N
XLogP0.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.50
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

4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde
CID 144624447
3-methylcyclopenta-2,4-diene-1-carbaldehyde
CID 131862306
(4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one
CID 130834340
4-iodocyclohexa-2,5-dien-1-one
CID 86161866
4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate
CID 174589250
copper;4-propan-2-ylcyclohepta-2,4,6-triene-1-carbaldehyde
CID 174771455
calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde
CID 174715871
4-methoxycyclohexa-2,5-dien-1-one
CID 12917213
cyclohexa-2,5-diene-1,4-dione;trihydrobromide
CID 172830306
3-diphenylphosphanylcyclopenta-2,4-diene-1-carbaldehyde
CID 175236058
(2S)-5-oxo-2H-furan-2-carbaldehyde
CID 163953741
cyclohexa-2,5-diene-1,4-dione;molecular hydrogen
CID 174719917

Frequently Asked Questions

What is the IUPAC name of 4-oxocyclohexa-2,5-diene-1-carbaldehyde?
The IUPAC name of 4-oxocyclohexa-2,5-diene-1-carbaldehyde (CID 19741942) is 4-oxocyclohexa-2,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-oxocyclohexa-2,5-diene-1-carbaldehyde?
The canonical SMILES for 4-oxocyclohexa-2,5-diene-1-carbaldehyde is O=CC1C=CC(=O)C=C1.
What is the InChIKey of 4-oxocyclohexa-2,5-diene-1-carbaldehyde?
The InChIKey is LFELPNODBDSREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-6H.
What are the key properties of 4-oxocyclohexa-2,5-diene-1-carbaldehyde?
4-oxocyclohexa-2,5-diene-1-carbaldehyde has a molecular weight of 122.12 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxocyclohexa-2,5-diene-1-carbaldehyde is sourced from PubChem (CID 19741942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).