sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate

C14H14N2NaO3+ — CID 135539780

IUPACsodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1nc2ccccc2nc1C.[Na+]
InChIInChI=1S/C14H14N2O3.Na/c1-3-19-14(18)13(17)8-12-9(2)15-10-6-4-5-7-11(10)16-12;/h4-8,17H,3H2,1-2H3;/q;+1/b13-8-;
InChIKeyHWVWNILYJXXMGU-MGAWDJABSA-N
MW281.27 g/mol
LogP-0.60
Rot. Bonds3

About sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate

sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate (PubChem CID 135539780) has the molecular formula C14H14N2NaO3+ and a molecular weight of 281.27 g/mol. Its IUPAC name is sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate.

Molecular Properties

Compound Namesodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate
PubChem CID135539780
Molecular FormulaC14H14N2NaO3+
Molecular Weight281.27 g/mol
Exact Mass281.09
IUPAC Namesodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1nc2ccccc2nc1C.[Na+]
InChIInChI=1S/C14H14N2O3.Na/c1-3-19-14(18)13(17)8-12-9(2)15-10-6-4-5-7-11(10)16-12;/h4-8,17H,3H2,1-2H3;/q;+1/b13-8-;
InChIKeyHWVWNILYJXXMGU-MGAWDJABSA-N
XLogP-0.60
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
3-methylquinoxaline-2-carbaldehyde
CID 588800
ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate
CID 137292774
ethyl (Z)-2-methyl-3-quinolin-2-ylprop-2-enoate
CID 59134931
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl 2-(3-methylquinoxalin-2-yl)oxyacetate
CID 86157030
ethyl N-[(3-methylquinoxalin-2-yl)methyl]carbamate
CID 110869683
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate
CID 10426976
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
CID 177389903

Frequently Asked Questions

What is the IUPAC name of sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate?
The IUPAC name of sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate (CID 135539780) is sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate.
What is the SMILES notation for sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate?
The canonical SMILES for sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate is CCOC(=O)/C(O)=C/c1nc2ccccc2nc1C.[Na+].
What is the InChIKey of sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate?
The InChIKey is HWVWNILYJXXMGU-MGAWDJABSA-N. The full InChI is InChI=1S/C14H14N2O3.Na/c1-3-19-14(18)13(17)8-12-9(2)15-10-6-4-5-7-11(10)16-12;/h4-8,17H,3H2,1-2H3;/q;+1/b13-8-;.
What are the key properties of sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate?
sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate has a molecular weight of 281.27 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate is sourced from PubChem (CID 135539780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).