ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate

C20H16N2O2 — CID 102304630

IUPACethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate
SMILESC=COC(=O)N1C=Cc2ccccc2[C@]1(C#N)Cc1ccccc1
InChIInChI=1S/C20H16N2O2/c1-2-24-19(23)22-13-12-17-10-6-7-11-18(17)20(22,15-21)14-16-8-4-3-5-9-16/h2-13H,1,14H2/t20-/m1/s1
InChIKeyLPEBSIYXSMLQCG-HXUWFJFHSA-N
MW316.36 g/mol
LogP4.21
Rot. Bonds3

About ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate

ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate (PubChem CID 102304630) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate
PubChem CID102304630
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Nameethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate
SMILESC=COC(=O)N1C=Cc2ccccc2[C@]1(C#N)Cc1ccccc1
InChIInChI=1S/C20H16N2O2/c1-2-24-19(23)22-13-12-17-10-6-7-11-18(17)20(22,15-21)14-16-8-4-3-5-9-16/h2-13H,1,14H2/t20-/m1/s1
InChIKeyLPEBSIYXSMLQCG-HXUWFJFHSA-N
XLogP4.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate?
The IUPAC name of ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate (CID 102304630) is ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate.
What is the SMILES notation for ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate?
The canonical SMILES for ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate is C=COC(=O)N1C=Cc2ccccc2[C@]1(C#N)Cc1ccccc1.
What is the InChIKey of ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate?
The InChIKey is LPEBSIYXSMLQCG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-2-24-19(23)22-13-12-17-10-6-7-11-18(17)20(22,15-21)14-16-8-4-3-5-9-16/h2-13H,1,14H2/t20-/m1/s1.
What are the key properties of ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate?
ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate is sourced from PubChem (CID 102304630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).