ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate

C16H16N2O2 — CID 5310923

IUPACethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C=Cc2ccccc2N1CC
InChIInChI=1S/C16H16N2O2/c1-3-18-14-8-6-5-7-12(14)9-10-15(18)13(11-17)16(19)20-4-2/h5-10H,3-4H2,1-2H3/b15-13-
InChIKeyXAJKDFPMPPTAMD-SQFISAMPSA-N
MW268.32 g/mol
LogP2.88
Rot. Bonds3

About ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate

ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate (PubChem CID 5310923) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate
PubChem CID5310923
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Nameethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C=Cc2ccccc2N1CC
InChIInChI=1S/C16H16N2O2/c1-3-18-14-8-6-5-7-12(14)9-10-15(18)13(11-17)16(19)20-4-2/h5-10H,3-4H2,1-2H3/b15-13-
InChIKeyXAJKDFPMPPTAMD-SQFISAMPSA-N
XLogP2.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.88
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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Related Compounds

2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline
CID 27833
ethyl cyano(1-(4-methylphenyl)-4(1H)-pyrimidinylidene)acetate
CID 787456
2-Propenoic acid, 2-cyano-3-(2,3-dihydro-2-methyl-1H-indol-1-yl)-, methyl ester
CID 90804
2-Methylpropyl 2-(2-methylpropoxy)-1(2H)-quinolinecarboxylate
CID 100621
ethyl (2Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 1550954
Methyl 4-amino-1-octyl-2-oxoquinoline-3-carboxylate
CID 1952833
ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate
CID 2323759
Ethyl 2-cyano-3-(5-fluoro-2-methylanilino)acrylate
CID 2728519
ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
CID 764034
ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate
CID 794523
(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoic acid
CID 8272111
(E)-2-cyano-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 19772866

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate (CID 5310923) is ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate is CCOC(=O)/C(C#N)=C1/C=Cc2ccccc2N1CC.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate?
The InChIKey is XAJKDFPMPPTAMD-SQFISAMPSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-18-14-8-6-5-7-12(14)9-10-15(18)13(11-17)16(19)20-4-2/h5-10H,3-4H2,1-2H3/b15-13-.
What are the key properties of ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate has a molecular weight of 268.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(1-ethylquinolin-2-ylidene)acetate is sourced from PubChem (CID 5310923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).