(1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde

C8H10O — CID 91217973

IUPAC(1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde
SMILESO=CC1=C[C@H]2CC[C@H]1C2
InChIInChI=1S/C8H10O/c9-5-8-4-6-1-2-7(8)3-6/h4-7H,1-3H2/t6-,7-/m0/s1
InChIKeyWPOWLMALYNHBSG-BQBZGAKWSA-N
MW122.17 g/mol
LogP1.54
Rot. Bonds1

About (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde

(1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde (PubChem CID 91217973) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde
PubChem CID91217973
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name(1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde
SMILESO=CC1=C[C@H]2CC[C@H]1C2
InChIInChI=1S/C8H10O/c9-5-8-4-6-1-2-7(8)3-6/h4-7H,1-3H2/t6-,7-/m0/s1
InChIKeyWPOWLMALYNHBSG-BQBZGAKWSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The IUPAC name of (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde (CID 91217973) is (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde.
What is the SMILES notation for (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The canonical SMILES for (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde is O=CC1=C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
The InChIKey is WPOWLMALYNHBSG-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H10O/c9-5-8-4-6-1-2-7(8)3-6/h4-7H,1-3H2/t6-,7-/m0/s1.
What are the key properties of (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde?
(1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde has a molecular weight of 122.17 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-bicyclo[2.2.1]hept-2-ene-2-carbaldehyde is sourced from PubChem (CID 91217973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).