methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate

C14H12N2O2 — CID 6947253

IUPACmethyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/C=Cc2ccccc2N1C
InChIInChI=1S/C14H12N2O2/c1-16-12-6-4-3-5-10(12)7-8-13(16)11(9-15)14(17)18-2/h3-8H,1-2H3/b13-11-
InChIKeyXKFWFKGSSUJGEB-QBFSEMIESA-N
MW240.26 g/mol
LogP2.10
Rot. Bonds1

About methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate

methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate (PubChem CID 6947253) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate
PubChem CID6947253
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Namemethyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/C=Cc2ccccc2N1C
InChIInChI=1S/C14H12N2O2/c1-16-12-6-4-3-5-10(12)7-8-13(16)11(9-15)14(17)18-2/h3-8H,1-2H3/b13-11-
InChIKeyXKFWFKGSSUJGEB-QBFSEMIESA-N
XLogP2.10
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.10
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 methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate (CID 6947253) is methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate is COC(=O)/C(C#N)=C1/C=Cc2ccccc2N1C.
What is the InChIKey of methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate?
The InChIKey is XKFWFKGSSUJGEB-QBFSEMIESA-N. The full InChI is InChI=1S/C14H12N2O2/c1-16-12-6-4-3-5-10(12)7-8-13(16)11(9-15)14(17)18-2/h3-8H,1-2H3/b13-11-.
What are the key properties of methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate?
methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate has a molecular weight of 240.26 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-(1-methylquinolin-2-ylidene)acetate is sourced from PubChem (CID 6947253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).