triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate

C14H21NO8 — CID 10496706

IUPACtriethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate
SMILESCCOC(=O)/C=C/CC(CC(=O)OCC)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C14H21NO8/c1-4-21-11(16)8-7-9-14(15(19)20,13(18)23-6-3)10-12(17)22-5-2/h7-8H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyBSJXGASUYPMEQA-BQYQJAHWSA-N
MW331.32 g/mol
LogP1.03
Rot. Bonds10

About triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate

triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate (PubChem CID 10496706) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate
PubChem CID10496706
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Nametriethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate
SMILESCCOC(=O)/C=C/CC(CC(=O)OCC)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C14H21NO8/c1-4-21-11(16)8-7-9-14(15(19)20,13(18)23-6-3)10-12(17)22-5-2/h7-8H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyBSJXGASUYPMEQA-BQYQJAHWSA-N
XLogP1.03
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate 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

triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate
CID 10614231
diethyl (E)-5-methyl-5-nitrohex-2-enedioate
CID 10682689
diethyl (E)-5-ethyl-5-nitrohex-2-enedioate
CID 10754705
diethyl (E)-5-nitro-5-prop-2-enylhex-2-enedioate
CID 10755538

Frequently Asked Questions

What is the IUPAC name of triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate?
The IUPAC name of triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate (CID 10496706) is triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate.
What is the SMILES notation for triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate?
The canonical SMILES for triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate is CCOC(=O)/C=C/CC(CC(=O)OCC)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate?
The InChIKey is BSJXGASUYPMEQA-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21NO8/c1-4-21-11(16)8-7-9-14(15(19)20,13(18)23-6-3)10-12(17)22-5-2/h7-8H,4-6,9-10H2,1-3H3/b8-7+.
What are the key properties of triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate?
triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate has a molecular weight of 331.32 g/mol, XLogP of 1.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate is sourced from PubChem (CID 10496706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).