(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate

C8H12NO4- — CID 146163511

IUPAC(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate
SMILESCCOC(=O)/C=N/C=C(\[O-])OCC
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h5-6,10H,3-4H2,1-2H3/p-1/b7-5+,9-6+
InChIKeyMIJSTSKDMLUGHR-PDTNFJSOSA-M
MW186.19 g/mol
LogP-0.18
Rot. Bonds5

About (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate

(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate (PubChem CID 146163511) has the molecular formula C8H12NO4- and a molecular weight of 186.19 g/mol. Its IUPAC name is (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate.

Molecular Properties

Compound Name(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate
PubChem CID146163511
Molecular FormulaC8H12NO4-
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate
SMILESCCOC(=O)/C=N/C=C(\[O-])OCC
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h5-6,10H,3-4H2,1-2H3/p-1/b7-5+,9-6+
InChIKeyMIJSTSKDMLUGHR-PDTNFJSOSA-M
XLogP-0.18
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
(E)-1-ethoxy-2-isothiocyanatoethenolate
CID 177482777
ethyl (2E)-2-methylsulfonyliminoacetate
CID 177403590
diethyl (214C)propanedioate
CID 11298134
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
potassium (Z)-1-ethoxy-3-oxobut-1-en-1-olate
CID 23661877
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl 2-phenyliminoacetate
CID 7095267
(2-ethoxy-2-oxoethylidene)rhodium
CID 135017037

Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate?
The IUPAC name of (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate (CID 146163511) is (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate.
What is the SMILES notation for (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate?
The canonical SMILES for (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate is CCOC(=O)/C=N/C=C(\[O-])OCC.
What is the InChIKey of (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate?
The InChIKey is MIJSTSKDMLUGHR-PDTNFJSOSA-M. The full InChI is InChI=1S/C8H13NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h5-6,10H,3-4H2,1-2H3/p-1/b7-5+,9-6+.
What are the key properties of (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate?
(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate has a molecular weight of 186.19 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate is sourced from PubChem (CID 146163511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).