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

C19H16N2O2 — CID 11347257

IUPACethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2[C@]1(C#N)c1ccccc1
InChIInChI=1S/C19H16N2O2/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/h3-13H,2H2,1H3/t19-/m0/s1
InChIKeyGWLZYWUMCAIZFB-IBGZPJMESA-N
MW304.35 g/mol
LogP3.90
Rot. Bonds2

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

ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate (PubChem CID 11347257) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
PubChem CID11347257
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Nameethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2[C@]1(C#N)c1ccccc1
InChIInChI=1S/C19H16N2O2/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/h3-13H,2H2,1H3/t19-/m0/s1
InChIKeyGWLZYWUMCAIZFB-IBGZPJMESA-N
XLogP3.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate?
The IUPAC name of ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate (CID 11347257) is ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2ccccc2[C@]1(C#N)c1ccccc1.
What is the InChIKey of ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate?
The InChIKey is GWLZYWUMCAIZFB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16N2O2/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/h3-13H,2H2,1H3/t19-/m0/s1.
What are the key properties of ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate?
ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate is sourced from PubChem (CID 11347257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).