(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene

C13H14 — CID 98052947

IUPAC(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene
SMILESC1=C[C@H]2C[C@H]1C[C@@H]2c1ccccc1
InChIInChI=1S/C13H14/c1-2-4-11(5-3-1)13-9-10-6-7-12(13)8-10/h1-7,10,12-13H,8-9H2/t10-,12-,13+/m0/s1
InChIKeyPGNNHYNYFLXKDZ-WCFLWFBJSA-N
MW170.25 g/mol
LogP3.37
Rot. Bonds1

About (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene

(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene (PubChem CID 98052947) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene
PubChem CID98052947
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene
SMILESC1=C[C@H]2C[C@H]1C[C@@H]2c1ccccc1
InChIInChI=1S/C13H14/c1-2-4-11(5-3-1)13-9-10-6-7-12(13)8-10/h1-7,10,12-13H,8-9H2/t10-,12-,13+/m0/s1
InChIKeyPGNNHYNYFLXKDZ-WCFLWFBJSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4R)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]-diphenylphosphane
CID 88878262
[4-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]-diphenylphosphane
CID 101233300
4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine
CID 58543813
5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene
CID 69021771
(1R,4R,5R)-5-(4-methoxyphenyl)bicyclo[2.2.1]hept-2-ene
CID 102014475
2-(2-bicyclo[2.2.1]hept-5-enyl)benzoic acid
CID 23025177
5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione
CID 54228375
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane
CID 129111578
(1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene
CID 95931340
(1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene
CID 102096548
2-(2-bicyclo[2.2.1]hept-5-enyl)quinoline-4-carboxylic acid
CID 4165398
2-bicyclo[2.2.1]hept-5-enyl-dimethyl-phenylsilane
CID 23499933

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene (CID 98052947) is (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene is C1=C[C@H]2C[C@H]1C[C@@H]2c1ccccc1.
What is the InChIKey of (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene?
The InChIKey is PGNNHYNYFLXKDZ-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H14/c1-2-4-11(5-3-1)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 (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene?
(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene has a molecular weight of 170.25 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 98052947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).