ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate

C15H16N2O2 — CID 2836084

IUPACethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCCc2ccccc21
InChIInChI=1S/C15H16N2O2/c1-2-19-15(18)13(10-16)11-17-9-5-7-12-6-3-4-8-14(12)17/h3-4,6,8,11H,2,5,7,9H2,1H3/b13-11+
InChIKeyCQQPOEPVLMKPHG-ACCUITESSA-N
MW256.31 g/mol
LogP2.41
Rot. Bonds3

About ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate (PubChem CID 2836084) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate
PubChem CID2836084
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Nameethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCCc2ccccc21
InChIInChI=1S/C15H16N2O2/c1-2-19-15(18)13(10-16)11-17-9-5-7-12-6-3-4-8-14(12)17/h3-4,6,8,11H,2,5,7,9H2,1H3/b13-11+
InChIKeyCQQPOEPVLMKPHG-ACCUITESSA-N
XLogP2.41
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate (CID 2836084) is ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/N1CCCc2ccccc21.
What is the InChIKey of ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate?
The InChIKey is CQQPOEPVLMKPHG-ACCUITESSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-19-15(18)13(10-16)11-17-9-5-7-12-6-3-4-8-14(12)17/h3-4,6,8,11H,2,5,7,9H2,1H3/b13-11+.
What are the key properties of ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate has a molecular weight of 256.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate is sourced from PubChem (CID 2836084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).