ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate

C15H17NO2 — CID 10514380

IUPACethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\C(C)=Cc2ccccc2N1C
InChIInChI=1S/C15H17NO2/c1-4-18-15(17)10-14-11(2)9-12-7-5-6-8-13(12)16(14)3/h5-10H,4H2,1-3H3/b14-10+
InChIKeyVZYAOTMBCYOPRA-GXDHUFHOSA-N
MW243.31 g/mol
LogP2.99
Rot. Bonds2

About ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate

ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate (PubChem CID 10514380) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate
PubChem CID10514380
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\C(C)=Cc2ccccc2N1C
InChIInChI=1S/C15H17NO2/c1-4-18-15(17)10-14-11(2)9-12-7-5-6-8-13(12)16(14)3/h5-10H,4H2,1-3H3/b14-10+
InChIKeyVZYAOTMBCYOPRA-GXDHUFHOSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate (CID 10514380) is ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate is CCOC(=O)/C=C1\C(C)=Cc2ccccc2N1C.
What is the InChIKey of ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate?
The InChIKey is VZYAOTMBCYOPRA-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-18-15(17)10-14-11(2)9-12-7-5-6-8-13(12)16(14)3/h5-10H,4H2,1-3H3/b14-10+.
What are the key properties of ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate?
ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate has a molecular weight of 243.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1,3-dimethylquinolin-2-ylidene)acetate is sourced from PubChem (CID 10514380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).