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

C14H14O — CID 98066243

IUPAC[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H14O/c15-14(11-4-2-1-3-5-11)13-9-10-6-7-12(13)8-10/h1-7,10,12-13H,8-9H2/t10-,12-,13+/m0/s1
InChIKeyRMHYEJKELLBHSV-WCFLWFBJSA-N
MW198.27 g/mol
LogP3.08
Rot. Bonds2

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

[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone (PubChem CID 98066243) has the molecular formula C14H14O and a molecular weight of 198.27 g/mol. Its IUPAC name is [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
PubChem CID98066243
Molecular FormulaC14H14O
Molecular Weight198.27 g/mol
Exact Mass198.10
IUPAC Name[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H14O/c15-14(11-4-2-1-3-5-11)13-9-10-6-7-12(13)8-10/h1-7,10,12-13H,8-9H2/t10-,12-,13+/m0/s1
InChIKeyRMHYEJKELLBHSV-WCFLWFBJSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162701201
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)benzoic acid
CID 24701586
(1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98136344
2-benzoylcyclohexane-1-carbonyl chloride
CID 22288669
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone (CID 98066243) is [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone.
What is the SMILES notation for [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The canonical SMILES for [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The InChIKey is RMHYEJKELLBHSV-WCFLWFBJSA-N. The full InChI is InChI=1S/C14H14O/c15-14(11-4-2-1-3-5-11)13-9-10-6-7-12(13)8-10/h1-7,10,12-13H,8-9H2/t10-,12-,13+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone has a molecular weight of 198.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone is sourced from PubChem (CID 98066243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).