diethyl 2-nitrosobut-2-enedioate

C8H11NO5 — CID 123396448

IUPACdiethyl 2-nitrosobut-2-enedioate
SMILESCCOC(=O)C=C(N=O)C(=O)OCC
InChIInChI=1S/C8H11NO5/c1-3-13-7(10)5-6(9-12)8(11)14-4-2/h5H,3-4H2,1-2H3
InChIKeyWNJLKBPOKICYAA-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.76
Rot. Bonds5

About diethyl 2-nitrosobut-2-enedioate

diethyl 2-nitrosobut-2-enedioate (PubChem CID 123396448) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is diethyl 2-nitrosobut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-nitrosobut-2-enedioate
PubChem CID123396448
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Namediethyl 2-nitrosobut-2-enedioate
SMILESCCOC(=O)C=C(N=O)C(=O)OCC
InChIInChI=1S/C8H11NO5/c1-3-13-7(10)5-6(9-12)8(11)14-4-2/h5H,3-4H2,1-2H3
InChIKeyWNJLKBPOKICYAA-UHFFFAOYSA-N
XLogP0.76
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
diethyl (Z)-2-trimethylplumbylbut-2-enedioate
CID 134979278
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 135408775
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
CID 22524680
diethyl (E)-2-propoxybut-2-enedioate
CID 177435728
diethyl 2-isocyanobut-2-enedioate
CID 59075433
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
dimethyl (E)-2-[(2-ethoxy-2-oxoethylidene)amino]but-2-enedioate
CID 177437542
2-O-(diaminomethylideneamino) 1-O-ethyl oxalate
CID 57134216

Frequently Asked Questions

What is the IUPAC name of diethyl 2-nitrosobut-2-enedioate?
The IUPAC name of diethyl 2-nitrosobut-2-enedioate (CID 123396448) is diethyl 2-nitrosobut-2-enedioate.
What is the SMILES notation for diethyl 2-nitrosobut-2-enedioate?
The canonical SMILES for diethyl 2-nitrosobut-2-enedioate is CCOC(=O)C=C(N=O)C(=O)OCC.
What is the InChIKey of diethyl 2-nitrosobut-2-enedioate?
The InChIKey is WNJLKBPOKICYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-3-13-7(10)5-6(9-12)8(11)14-4-2/h5H,3-4H2,1-2H3.
What are the key properties of diethyl 2-nitrosobut-2-enedioate?
diethyl 2-nitrosobut-2-enedioate has a molecular weight of 201.18 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-nitrosobut-2-enedioate is sourced from PubChem (CID 123396448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).