[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone

C19H16ClNO — CID 102003803

IUPAC[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H16ClNO/c20-15-8-6-12(7-9-15)17-13-4-5-14(11-13)18(17)19(22)16-3-1-2-10-21-16/h1-10,13-14,17-18H,11H2/t13-,14+,17-,18-/m0/s1
InChIKeyCTVGBYQHXUZEGF-DACLVMHWSA-N
MW309.80 g/mol
LogP4.52
Rot. Bonds3

About [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone

[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone (PubChem CID 102003803) has the molecular formula C19H16ClNO and a molecular weight of 309.80 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
PubChem CID102003803
Molecular FormulaC19H16ClNO
Molecular Weight309.80 g/mol
Exact Mass309.09
IUPAC Name[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H16ClNO/c20-15-8-6-12(7-9-15)17-13-4-5-14(11-13)18(17)19(22)16-3-1-2-10-21-16/h1-10,13-14,17-18H,11H2/t13-,14+,17-,18-/m0/s1
InChIKeyCTVGBYQHXUZEGF-DACLVMHWSA-N
XLogP4.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
The IUPAC name of [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone (CID 102003803) is [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
The InChIKey is CTVGBYQHXUZEGF-DACLVMHWSA-N. The full InChI is InChI=1S/C19H16ClNO/c20-15-8-6-12(7-9-15)17-13-4-5-14(11-13)18(17)19(22)16-3-1-2-10-21-16/h1-10,13-14,17-18H,11H2/t13-,14+,17-,18-/m0/s1.
What are the key properties of [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone has a molecular weight of 309.80 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 102003803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).