2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde

C9H10O2 — CID 163214887

IUPAC2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H10O2/c10-5-9(11)8-4-6-1-2-7(8)3-6/h1-2,5-8H,3-4H2/t6-,7+,8?/m0/s1
InChIKeyGLHRDDREJXJEFE-KJFJCRTCSA-N
MW150.18 g/mol
LogP0.97
Rot. Bonds2

About 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde

2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde (PubChem CID 163214887) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde
PubChem CID163214887
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H10O2/c10-5-9(11)8-4-6-1-2-7(8)3-6/h1-2,5-8H,3-4H2/t6-,7+,8?/m0/s1
InChIKeyGLHRDDREJXJEFE-KJFJCRTCSA-N
XLogP0.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
silver bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121435616
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
CID 102086343
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxopropanal
CID 57147896
(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10034968
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
N,N-bis(prop-2-enyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 15204421
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
CID 91694325
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
CID 70256945

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde (CID 163214887) is 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde is O=CC(=O)C1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde?
The InChIKey is GLHRDDREJXJEFE-KJFJCRTCSA-N. The full InChI is InChI=1S/C9H10O2/c10-5-9(11)8-4-6-1-2-7(8)3-6/h1-2,5-8H,3-4H2/t6-,7+,8?/m0/s1.
What are the key properties of 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde?
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde has a molecular weight of 150.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde is sourced from PubChem (CID 163214887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).