diethyl (E)-5-ethyl-5-nitrohex-2-enedioate

C12H19NO6 — CID 10754705

IUPACdiethyl (E)-5-ethyl-5-nitrohex-2-enedioate
SMILESCCOC(=O)/C=C/CC(CC)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO6/c1-4-12(13(16)17,11(15)19-6-3)9-7-8-10(14)18-5-2/h7-8H,4-6,9H2,1-3H3/b8-7+
InChIKeyMRCXSDPVSBKSKG-BQYQJAHWSA-N
MW273.29 g/mol
LogP1.48
Rot. Bonds8

About diethyl (E)-5-ethyl-5-nitrohex-2-enedioate

diethyl (E)-5-ethyl-5-nitrohex-2-enedioate (PubChem CID 10754705) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is diethyl (E)-5-ethyl-5-nitrohex-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-5-ethyl-5-nitrohex-2-enedioate
PubChem CID10754705
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Namediethyl (E)-5-ethyl-5-nitrohex-2-enedioate
SMILESCCOC(=O)/C=C/CC(CC)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO6/c1-4-12(13(16)17,11(15)19-6-3)9-7-8-10(14)18-5-2/h7-8H,4-6,9H2,1-3H3/b8-7+
InChIKeyMRCXSDPVSBKSKG-BQYQJAHWSA-N
XLogP1.48
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 1-nitrocyclopent-3-ene-1-carboxylate
CID 24778114
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CID 130301222
Ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate
CID 154211399
triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate
CID 10496706
diethyl (E)-5-amino-5-prop-2-enylhex-2-enedioate
CID 10658675
diethyl (E)-5-methyl-5-nitrohex-2-enedioate
CID 10682689
diethyl (E)-5-amino-5-ethylhex-2-enedioate
CID 10728930
diethyl (E)-5-nitro-5-prop-2-enylhex-2-enedioate
CID 10755538
diethyl (E)-5-nitrohex-2-enedioate
CID 10847937
ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate
CID 11536555
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CID 71608285

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-5-ethyl-5-nitrohex-2-enedioate?
The IUPAC name of diethyl (E)-5-ethyl-5-nitrohex-2-enedioate (CID 10754705) is diethyl (E)-5-ethyl-5-nitrohex-2-enedioate.
What is the SMILES notation for diethyl (E)-5-ethyl-5-nitrohex-2-enedioate?
The canonical SMILES for diethyl (E)-5-ethyl-5-nitrohex-2-enedioate is CCOC(=O)/C=C/CC(CC)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of diethyl (E)-5-ethyl-5-nitrohex-2-enedioate?
The InChIKey is MRCXSDPVSBKSKG-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-12(13(16)17,11(15)19-6-3)9-7-8-10(14)18-5-2/h7-8H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of diethyl (E)-5-ethyl-5-nitrohex-2-enedioate?
diethyl (E)-5-ethyl-5-nitrohex-2-enedioate has a molecular weight of 273.29 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-5-ethyl-5-nitrohex-2-enedioate is sourced from PubChem (CID 10754705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).