2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid

C15H16N2O3 — CID 77101730

IUPAC2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1c(=O)c(C)nc2ccccc21)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-3-11(15(19)20)8-9-17-13-7-5-4-6-12(13)16-10(2)14(17)18/h4-8H,3,9H2,1-2H3,(H,19,20)
InChIKeyCOTDLSYKVOKZSK-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.13
Rot. Bonds4

About 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid

2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid (PubChem CID 77101730) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid
PubChem CID77101730
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1c(=O)c(C)nc2ccccc21)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-3-11(15(19)20)8-9-17-13-7-5-4-6-12(13)16-10(2)14(17)18/h4-8H,3,9H2,1-2H3,(H,19,20)
InChIKeyCOTDLSYKVOKZSK-UHFFFAOYSA-N
XLogP2.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid (CID 77101730) is 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid is CCC(=CCn1c(=O)c(C)nc2ccccc21)C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid?
The InChIKey is COTDLSYKVOKZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-11(15(19)20)8-9-17-13-7-5-4-6-12(13)16-10(2)14(17)18/h4-8H,3,9H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid?
2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77101730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).