methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate

C16H13F3N2O3 — CID 5327809

IUPACmethyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3/c1-24-14(23)21-12-5-3-2-4-11(12)20-13(22)15(21,16(17,18)19)9-8-10-6-7-10/h2-5,10H,6-7H2,1H3,(H,20,22)
InChIKeyMZBDWXUBAMIONF-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.93
Rot. Bonds

About methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate

methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (PubChem CID 5327809) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
PubChem CID5327809
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namemethyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
SMILESCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3/c1-24-14(23)21-12-5-3-2-4-11(12)20-13(22)15(21,16(17,18)19)9-8-10-6-7-10/h2-5,10H,6-7H2,1H3,(H,20,22)
InChIKeyMZBDWXUBAMIONF-UHFFFAOYSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Quinoxalinone deriv. 6a
CID 5327791
3-(2-Cyclopropylethynyl)-4-(prop-2-en-1-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
CID 5327792
Quinoxalinone deriv. 6c
CID 5327793
Quinoxalinone deriv. 6d
CID 5327794
Quinoxalinone deriv. 6e
CID 5327795
Quinoxalinone deriv. 6f
CID 5327796
Quinoxalinone deriv. 6g
CID 5327797
Quinoxalinone deriv. 6m
CID 5327803
Quinoxalinone deriv. 6n
CID 5327804
Quinoxalinone deriv. 6o
CID 5327805
Quinoxalinone deriv. 6p
CID 5327806
Quinoxalinone deriv. 6q
CID 5327807

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The IUPAC name of methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate (CID 5327809) is methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate.
What is the SMILES notation for methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The canonical SMILES for methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is COC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
The InChIKey is MZBDWXUBAMIONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-24-14(23)21-12-5-3-2-4-11(12)20-13(22)15(21,16(17,18)19)9-8-10-6-7-10/h2-5,10H,6-7H2,1H3,(H,20,22).
What are the key properties of methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate?
methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate has a molecular weight of 338.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate is sourced from PubChem (CID 5327809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).