3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C10H12O2 — CID 130035383

IUPAC3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CC1C2C=CC(C2)C1C1CO1
InChIInChI=1S/C10H12O2/c11-4-8-6-1-2-7(3-6)10(8)9-5-12-9/h1-2,4,6-10H,3,5H2
InChIKeyKIOMNQBQBOCRQB-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.02
Rot. Bonds2

About 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 130035383) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID130035383
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CC1C2C=CC(C2)C1C1CO1
InChIInChI=1S/C10H12O2/c11-4-8-6-1-2-7(3-6)10(8)9-5-12-9/h1-2,4,6-10H,3,5H2
InChIKeyKIOMNQBQBOCRQB-UHFFFAOYSA-N
XLogP1.02
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2S,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10856354
methyl (1S,2R,3S,4R)-3-[(2S)-oxiran-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11095496
1-[3-(oxiran-2-yl)-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone
CID 59911281
1-[(1S,3R,4S)-3-(oxiran-2-yl)-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone
CID 60089411
5-(Oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-2-carbaldehyde
CID 87370337
9-Methoxytricyclo[5.2.1.02,6]deca-4,8-diene-3-carbaldehyde
CID 87751402
3-(2-Hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 89074201
1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone
CID 90909442
1-(2-Bicyclo[2.2.1]hept-5-enyl)-2-(oxetan-3-yl)ethanone
CID 139967494
5-(Oxiran-2-ylmethyl)bicyclo[2.2.1]hept-2-ene-1-carbaldehyde
CID 141264897
5-(2-Methoxyethyl)bicyclo[2.2.1]hept-2-en-7-one
CID 172800952
4-(Oxiran-2-ylmethyl)bicyclo[2.2.1]hept-5-en-2-one
CID 172839118

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 130035383) is 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde is O=CC1C2C=CC(C2)C1C1CO1.
What is the InChIKey of 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is KIOMNQBQBOCRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-4-8-6-1-2-7(3-6)10(8)9-5-12-9/h1-2,4,6-10H,3,5H2.
What are the key properties of 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 164.20 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 130035383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).