bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde

C8H8O — CID 12685274

IUPACbicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
SMILESO=CC1=CC2C=CC1C2
InChIInChI=1S/C8H8O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,4-7H,3H2
InChIKeySIMZBIBSRJBVFM-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.32
Rot. Bonds1

About bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde

bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde (PubChem CID 12685274) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
PubChem CID12685274
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Namebicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
SMILESO=CC1=CC2C=CC1C2
InChIInChI=1S/C8H8O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,4-7H,3H2
InChIKeySIMZBIBSRJBVFM-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde (CID 12685274) is bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde is O=CC1=CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
The InChIKey is SIMZBIBSRJBVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c9-5-8-4-6-1-2-7(8)3-6/h1-2,4-7H,3H2.
What are the key properties of bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde?
bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde has a molecular weight of 120.15 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde is sourced from PubChem (CID 12685274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).