[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone

C12H13NO2 — CID 131865881

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)no1
InChIInChI=1S/C12H13NO2/c1-7-4-11(13-15-7)12(14)10-6-8-2-3-9(10)5-8/h2-4,8-10H,5-6H2,1H3/t8-,9+,10+/m0/s1
InChIKeyGMSCXMBAFDVBFP-IVZWLZJFSA-N
MW203.24 g/mol
LogP2.38
Rot. Bonds2

About [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 131865881) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID131865881
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)no1
InChIInChI=1S/C12H13NO2/c1-7-4-11(13-15-7)12(14)10-6-8-2-3-9(10)5-8/h2-4,8-10H,5-6H2,1H3/t8-,9+,10+/m0/s1
InChIKeyGMSCXMBAFDVBFP-IVZWLZJFSA-N
XLogP2.38
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-(5-methyl-1,2-oxazol-3-yl)methanone
CID 83681907
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10034968
(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575695
ethane;1-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 144886330
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
silver bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121435616
(3,5-dimethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51072597
(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
cyclopropyl-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]methanone
CID 4990126

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 131865881) is [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)no1.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is GMSCXMBAFDVBFP-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H13NO2/c1-7-4-11(13-15-7)12(14)10-6-8-2-3-9(10)5-8/h2-4,8-10H,5-6H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 203.24 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 131865881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).