ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate

C14H14N2O3 — CID 80546059

IUPACethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(=O)cnc2ccccc21
InChIInChI=1S/C14H14N2O3/c1-2-19-14(18)8-5-9-16-12-7-4-3-6-11(12)15-10-13(16)17/h3-8,10H,2,9H2,1H3/b8-5+
InChIKeyYGBLJQWDRTWPPP-VMPITWQZSA-N
MW258.28 g/mol
LogP1.52
Rot. Bonds4

About ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate

ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate (PubChem CID 80546059) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate
PubChem CID80546059
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1c(=O)cnc2ccccc21
InChIInChI=1S/C14H14N2O3/c1-2-19-14(18)8-5-9-16-12-7-4-3-6-11(12)15-10-13(16)17/h3-8,10H,2,9H2,1H3/b8-5+
InChIKeyYGBLJQWDRTWPPP-VMPITWQZSA-N
XLogP1.52
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate (CID 80546059) is ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1c(=O)cnc2ccccc21.
What is the InChIKey of ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate?
The InChIKey is YGBLJQWDRTWPPP-VMPITWQZSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-19-14(18)8-5-9-16-12-7-4-3-6-11(12)15-10-13(16)17/h3-8,10H,2,9H2,1H3/b8-5+.
What are the key properties of ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate?
ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate has a molecular weight of 258.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate is sourced from PubChem (CID 80546059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).