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

C10H15NO6 — CID 10847937

IUPACdiethyl (E)-5-nitrohex-2-enedioate
SMILESCCOC(=O)/C=C/CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H15NO6/c1-3-16-9(12)7-5-6-8(11(14)15)10(13)17-4-2/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyGZDKHUXUSLSFDW-FNORWQNLSA-N
MW245.23 g/mol
LogP0.70
Rot. Bonds7

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

diethyl (E)-5-nitrohex-2-enedioate (PubChem CID 10847937) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is diethyl (E)-5-nitrohex-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-5-nitrohex-2-enedioate
PubChem CID10847937
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Namediethyl (E)-5-nitrohex-2-enedioate
SMILESCCOC(=O)/C=C/CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H15NO6/c1-3-16-9(12)7-5-6-8(11(14)15)10(13)17-4-2/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyGZDKHUXUSLSFDW-FNORWQNLSA-N
XLogP0.70
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.70
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'}

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

Acetic acid, 2-(2-buten-1-yl)-2-nitro-, ethyl ester
CID 5466560
ethyl (E)-6-nitrohex-2-enoate
CID 71527030
ethyl (E)-2-nitrooct-4-enoate
CID 135057063
4,9-Decadienoic acid, 2-nitro-, ethyl ester
CID 5466561
Ethyl 2-nitrohex-4-enoate
CID 533717
Ethyl 2-nitrodeca-4,9-dienoate
CID 533718
[(E)-3-acetyloxy-2-nitrohex-4-enyl] acetate
CID 20447344
(3-Acetyloxy-2-nitrohex-4-enyl) acetate
CID 53885772
Methyl 6-acetyloxy-7-nitrohept-2-enoate
CID 54061503
methyl (E)-6-acetyloxy-7-nitrohept-2-enoate
CID 88828774
(3E,7E)-3-methyl-6-nitro-5,6-dihydro-2H-oxonin-9-one
CID 144460534
diethyl (E)-5-methyl-5-nitrohex-2-enedioate
CID 10682689

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-5-nitrohex-2-enedioate?
The IUPAC name of diethyl (E)-5-nitrohex-2-enedioate (CID 10847937) is diethyl (E)-5-nitrohex-2-enedioate.
What is the SMILES notation for diethyl (E)-5-nitrohex-2-enedioate?
The canonical SMILES for diethyl (E)-5-nitrohex-2-enedioate is CCOC(=O)/C=C/CC(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of diethyl (E)-5-nitrohex-2-enedioate?
The InChIKey is GZDKHUXUSLSFDW-FNORWQNLSA-N. The full InChI is InChI=1S/C10H15NO6/c1-3-16-9(12)7-5-6-8(11(14)15)10(13)17-4-2/h5,7-8H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of diethyl (E)-5-nitrohex-2-enedioate?
diethyl (E)-5-nitrohex-2-enedioate has a molecular weight of 245.23 g/mol, XLogP of 0.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-5-nitrohex-2-enedioate is sourced from PubChem (CID 10847937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).