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

C18H17ClN2O — CID 102381329

IUPAC[(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H17ClN2O/c1-21-9-8-20-18(21)17(22)16-13-3-2-12(10-13)15(16)11-4-6-14(19)7-5-11/h2-9,12-13,15-16H,10H2,1H3/t12-,13+,15+,16+/m0/s1
InChIKeyWIGLZVUBZLMSAG-SJXGUFTOSA-N
MW312.80 g/mol
LogP3.86
Rot. Bonds3

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

[(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 102381329) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone
PubChem CID102381329
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name[(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H17ClN2O/c1-21-9-8-20-18(21)17(22)16-13-3-2-12(10-13)15(16)11-4-6-14(19)7-5-11/h2-9,12-13,15-16H,10H2,1H3/t12-,13+,15+,16+/m0/s1
InChIKeyWIGLZVUBZLMSAG-SJXGUFTOSA-N
XLogP3.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone (CID 102381329) is [(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is WIGLZVUBZLMSAG-SJXGUFTOSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-21-9-8-20-18(21)17(22)16-13-3-2-12(10-13)15(16)11-4-6-14(19)7-5-11/h2-9,12-13,15-16H,10H2,1H3/t12-,13+,15+,16+/m0/s1.
What are the key properties of [(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone?
[(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 312.80 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 102381329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).