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

C12H13N — CID 58543813

IUPAC4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine
SMILESC1=C[C@@H]2CC1CC2c1ccncc1
InChIInChI=1S/C12H13N/c1-2-11-7-9(1)8-12(11)10-3-5-13-6-4-10/h1-6,9,11-12H,7-8H2/t9?,11-,12?/m1/s1
InChIKeyPKLSXHWGONEQNK-CKBZRRDASA-N
MW171.24 g/mol
LogP2.76
Rot. Bonds1

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

4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine (PubChem CID 58543813) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine.

Molecular Properties

Compound Name4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine
PubChem CID58543813
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine
SMILESC1=C[C@@H]2CC1CC2c1ccncc1
InChIInChI=1S/C12H13N/c1-2-11-7-9(1)8-12(11)10-3-5-13-6-4-10/h1-6,9,11-12H,7-8H2/t9?,11-,12?/m1/s1
InChIKeyPKLSXHWGONEQNK-CKBZRRDASA-N
XLogP2.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.76
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

(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene
CID 98052947
(1R,4R,5R)-5-(4-methoxyphenyl)bicyclo[2.2.1]hept-2-ene
CID 102014475
[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
5-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1,2-oxazole
CID 131855201
4-[(1S,2S)-2-methylcyclopropyl]pyridine
CID 40787591
5-(3-bromophenyl)bicyclo[2.2.1]hept-2-ene
CID 69021771
2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1H-imidazole
CID 165345939
5-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole
CID 91700479
6-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1,3,5-triazine-2,4-diamine
CID 51381031
5-(2-bicyclo[2.2.1]hept-5-enyl)-2-benzofuran-1,3-dione
CID 54228375
2-(2-bicyclo[2.2.1]hept-5-enyl)-1-methylimidazole
CID 91704253

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine?
The IUPAC name of 4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine (CID 58543813) is 4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine.
What is the SMILES notation for 4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine?
The canonical SMILES for 4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine is C1=C[C@@H]2CC1CC2c1ccncc1.
What is the InChIKey of 4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine?
The InChIKey is PKLSXHWGONEQNK-CKBZRRDASA-N. The full InChI is InChI=1S/C12H13N/c1-2-11-7-9(1)8-12(11)10-3-5-13-6-4-10/h1-6,9,11-12H,7-8H2/t9?,11-,12?/m1/s1.
What are the key properties of 4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine?
4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine has a molecular weight of 171.24 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-bicyclo[2.2.1]hept-5-enyl]pyridine is sourced from PubChem (CID 58543813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).