diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate

C11H17NO6 — CID 121222735

IUPACdiethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-3-17-10(13)9(11(14)18-4-2)7-5-6-8-12(15)16/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyGRMDWKVXYFZNLI-AATRIKPKSA-N
MW259.26 g/mol
LogP0.95
Rot. Bonds8

About diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate

diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate (PubChem CID 121222735) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
PubChem CID121222735
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namediethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C11H17NO6/c1-3-17-10(13)9(11(14)18-4-2)7-5-6-8-12(15)16/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyGRMDWKVXYFZNLI-AATRIKPKSA-N
XLogP0.95
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-nitrobut-2-enoate
CID 121272744
diethyl 2-[(E)-3-ethoxyprop-2-enyl]propanedioate
CID 13218045
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate
CID 12835730
ethyl (E)-2-acetyl-7-oxooct-4-enoate
CID 12813372
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
diethyl 2-(2-nitroethylidene)propanedioate
CID 174558606
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide
CID 177452239
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate
CID 129143870
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate (CID 121222735) is diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate is CCOC(=O)C(C/C=C/C[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate?
The InChIKey is GRMDWKVXYFZNLI-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17NO6/c1-3-17-10(13)9(11(14)18-4-2)7-5-6-8-12(15)16/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate?
diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate has a molecular weight of 259.26 g/mol, XLogP of 0.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate is sourced from PubChem (CID 121222735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).