ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate

C16H14N2O2 — CID 134131345

IUPACethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1C#CC1CC1
InChIInChI=1S/C16H14N2O2/c1-2-20-16(19)15-14(10-9-11-7-8-11)17-12-5-3-4-6-13(12)18-15/h3-6,11H,2,7-8H2,1H3
InChIKeyCMGQXFJIDHHBGP-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.57
Rot. Bonds2

About ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate

ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate (PubChem CID 134131345) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate
PubChem CID134131345
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Nameethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1C#CC1CC1
InChIInChI=1S/C16H14N2O2/c1-2-20-16(19)15-14(10-9-11-7-8-11)17-12-5-3-4-6-13(12)18-15/h3-6,11H,2,7-8H2,1H3
InChIKeyCMGQXFJIDHHBGP-UHFFFAOYSA-N
XLogP2.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate (CID 134131345) is ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1C#CC1CC1.
What is the InChIKey of ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate?
The InChIKey is CMGQXFJIDHHBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-2-20-16(19)15-14(10-9-11-7-8-11)17-12-5-3-4-6-13(12)18-15/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate?
ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyclopropylethynyl)quinoxaline-2-carboxylate is sourced from PubChem (CID 134131345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).