ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate

C15H12N2O3 — CID 19919187

IUPACethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate
SMILESCCOC(=O)C1(C#N)OC1c1ccnc2ccccc12
InChIInChI=1S/C15H12N2O3/c1-2-19-14(18)15(9-16)13(20-15)11-7-8-17-12-6-4-3-5-10(11)12/h3-8,13H,2H2,1H3
InChIKeyGZBDDGNTQUXPBC-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.13
Rot. Bonds3

About ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate

ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate (PubChem CID 19919187) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate
PubChem CID19919187
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Nameethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate
SMILESCCOC(=O)C1(C#N)OC1c1ccnc2ccccc12
InChIInChI=1S/C15H12N2O3/c1-2-19-14(18)15(9-16)13(20-15)11-7-8-17-12-6-4-3-5-10(11)12/h3-8,13H,2H2,1H3
InChIKeyGZBDDGNTQUXPBC-UHFFFAOYSA-N
XLogP2.13
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate?
The IUPAC name of ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate (CID 19919187) is ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate?
The canonical SMILES for ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate is CCOC(=O)C1(C#N)OC1c1ccnc2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate?
The InChIKey is GZBDDGNTQUXPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-2-19-14(18)15(9-16)13(20-15)11-7-8-17-12-6-4-3-5-10(11)12/h3-8,13H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate?
ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate is sourced from PubChem (CID 19919187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).