ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate

C19H14N2O2 — CID 11150809

IUPACethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
SMILESC=COC(=O)N1C=Cc2ccccc2[C@]1(C#N)c1ccccc1
InChIInChI=1S/C19H14N2O2/c1-2-23-18(22)21-13-12-15-8-6-7-11-17(15)19(21,14-20)16-9-4-3-5-10-16/h2-13H,1H2/t19-/m0/s1
InChIKeyWWRAEQYXDAEQPO-IBGZPJMESA-N
MW302.33 g/mol
LogP4.02
Rot. Bonds2

About ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate

ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate (PubChem CID 11150809) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
PubChem CID11150809
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Nameethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
SMILESC=COC(=O)N1C=Cc2ccccc2[C@]1(C#N)c1ccccc1
InChIInChI=1S/C19H14N2O2/c1-2-23-18(22)21-13-12-15-8-6-7-11-17(15)19(21,14-20)16-9-4-3-5-10-16/h2-13H,1H2/t19-/m0/s1
InChIKeyWWRAEQYXDAEQPO-IBGZPJMESA-N
XLogP4.02
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.02
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-cyano-1-phenylisoquinoline-2-carboxylate?
The IUPAC name of ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate (CID 11150809) is ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate.
What is the SMILES notation for ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate?
The canonical SMILES for ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate is C=COC(=O)N1C=Cc2ccccc2[C@]1(C#N)c1ccccc1.
What is the InChIKey of ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate?
The InChIKey is WWRAEQYXDAEQPO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H14N2O2/c1-2-23-18(22)21-13-12-15-8-6-7-11-17(15)19(21,14-20)16-9-4-3-5-10-16/h2-13H,1H2/t19-/m0/s1.
What are the key properties of ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate?
ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate is sourced from PubChem (CID 11150809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).