3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde

C8H6O2 — CID 56614668

IUPAC3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde
SMILESO=C=C1C=CCC(C=O)=C1
InChIInChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-2,4,6H,3H2
InChIKeySNPXDHDPKRUEFC-UHFFFAOYSA-N
MW134.13 g/mol
LogP0.83
Rot. Bonds1

About 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde

3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde (PubChem CID 56614668) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde
PubChem CID56614668
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Name3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde
SMILESO=C=C1C=CCC(C=O)=C1
InChIInChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-2,4,6H,3H2
InChIKeySNPXDHDPKRUEFC-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
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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Related Compounds

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CID 142377844
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CID 174747821
2-(2-propan-2-ylcyclopenta-1,3-dien-1-yl)ethenone
CID 175138937
2-trimethylsilylcyclopenta-1,3-diene-1-carbaldehyde
CID 15205236
(4-hydroxyphenyl)-[3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methanone
CID 54500537
(2-formylcyclopenta-1,4-dien-1-yl)boronic acid
CID 59457784
2H-benzo[c][1]benzoxepin-1-ylidenemethanone
CID 154175361
3-buta-1,3-dienylidenecyclobutene
CID 123242067
7H-benzo[7]annulene-6,8-dicarbaldehyde
CID 14195628
1-(2,2,2-trifluoroethyl)-4H-pyridine-3-carbaldehyde
CID 174764004
3,4-dihydronaphthalene-2-carbaldehyde;hydron
CID 174414426
(1E,3E,7Z)-3-bromocycloocta-1,3,7-triene-1-carbaldehyde
CID 143700536

Frequently Asked Questions

What is the IUPAC name of 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde?
The IUPAC name of 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde (CID 56614668) is 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde.
What is the SMILES notation for 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde?
The canonical SMILES for 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde is O=C=C1C=CCC(C=O)=C1.
What is the InChIKey of 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde?
The InChIKey is SNPXDHDPKRUEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-2,4,6H,3H2.
What are the key properties of 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde?
3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde has a molecular weight of 134.13 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxomethylidene)cyclohexa-1,4-diene-1-carbaldehyde is sourced from PubChem (CID 56614668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).