ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate

C14H12N2O2 — CID 5382690

IUPACethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\C=Cc2ccccc2N1
InChIInChI=1S/C14H12N2O2/c1-2-18-14(17)11(9-15)13-8-7-10-5-3-4-6-12(10)16-13/h3-8,16H,2H2,1H3/b13-11+
InChIKeyQLFOWJDBJSYNSR-ACCUITESSA-N
MW240.26 g/mol
LogP2.47
Rot. Bonds2

About ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate

ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate (PubChem CID 5382690) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
PubChem CID5382690
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Nameethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1\C=Cc2ccccc2N1
InChIInChI=1S/C14H12N2O2/c1-2-18-14(17)11(9-15)13-8-7-10-5-3-4-6-12(10)16-13/h3-8,16H,2H2,1H3/b13-11+
InChIKeyQLFOWJDBJSYNSR-ACCUITESSA-N
XLogP2.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl 2-chromen-2-ylidene-2-cyanoacetate
CID 72730174
ethyl (2Z)-2-chromen-2-ylidene-2-cyanoacetate
CID 14344797
ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
CID 3614355
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
CID 171134045
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
CID 139451593
ethyl 2-cyano-2-[4-(2-hydroxyphenyl)-1H-pyrimidin-6-ylidene]acetate
CID 110209112
CID 11130541
CID 11130541

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate (CID 5382690) is ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate is CCOC(=O)/C(C#N)=C1\C=Cc2ccccc2N1.
What is the InChIKey of ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate?
The InChIKey is QLFOWJDBJSYNSR-ACCUITESSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-2-18-14(17)11(9-15)13-8-7-10-5-3-4-6-12(10)16-13/h3-8,16H,2H2,1H3/b13-11+.
What are the key properties of ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate?
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate has a molecular weight of 240.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate is sourced from PubChem (CID 5382690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).