ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate

C16H16N2O2 — CID 86230595

IUPACethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate
SMILESC=CCC1(C#N)c2ccccc2C=CN1C(=O)OCC
InChIInChI=1S/C16H16N2O2/c1-3-10-16(12-17)14-8-6-5-7-13(14)9-11-18(16)15(19)20-4-2/h3,5-9,11H,1,4,10H2,2H3
InChIKeyWJNXNXQHMYJDLI-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.42
Rot. Bonds3

About ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate

ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate (PubChem CID 86230595) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate
PubChem CID86230595
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Nameethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate
SMILESC=CCC1(C#N)c2ccccc2C=CN1C(=O)OCC
InChIInChI=1S/C16H16N2O2/c1-3-10-16(12-17)14-8-6-5-7-13(14)9-11-18(16)15(19)20-4-2/h3,5-9,11H,1,4,10H2,2H3
InChIKeyWJNXNXQHMYJDLI-UHFFFAOYSA-N
XLogP3.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-1-cyanoisoquinoline-2-carboxylate
CID 11702474
ethenyl (1S)-1-benzyl-1-cyanoisoquinoline-2-carboxylate
CID 102304630
ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
CID 11347257
ethenyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
CID 11150809
ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
CID 100957389
ethyl 2-[1-[1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
CID 15870651
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-[(2-bromophenyl)methyl]-1-cyanoisoquinoline-2-carboxylate
CID 25148981
ethyl 5-cyano-2-methyl-4-phenyl-5-prop-2-enyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate
CID 3351631
ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate
CID 102589141
ethyl 2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylate
CID 6455154
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 57341381

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate (CID 86230595) is ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate is C=CCC1(C#N)c2ccccc2C=CN1C(=O)OCC.
What is the InChIKey of ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate?
The InChIKey is WJNXNXQHMYJDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-10-16(12-17)14-8-6-5-7-13(14)9-11-18(16)15(19)20-4-2/h3,5-9,11H,1,4,10H2,2H3.
What are the key properties of ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate?
ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate is sourced from PubChem (CID 86230595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).