methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate

C10H11NO4 — CID 146201046

IUPACmethyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
SMILESC=C/C=C(\C=C(/C=C)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-4-6-9(11(13)14)7-8(5-2)10(12)15-3/h4-7H,1-2H2,3H3/b8-7+,9-6+
InChIKeyBZHXKUVGZSQNQW-KHHFIZIMSA-N
MW209.20 g/mol
LogP1.62
Rot. Bonds5

About methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate

methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate (PubChem CID 146201046) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
PubChem CID146201046
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
SMILESC=C/C=C(\C=C(/C=C)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-4-6-9(11(13)14)7-8(5-2)10(12)15-3/h4-7H,1-2H2,3H3/b8-7+,9-6+
InChIKeyBZHXKUVGZSQNQW-KHHFIZIMSA-N
XLogP1.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate (CID 146201046) is methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate is C=C/C=C(\C=C(/C=C)C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate?
The InChIKey is BZHXKUVGZSQNQW-KHHFIZIMSA-N. The full InChI is InChI=1S/C10H11NO4/c1-4-6-9(11(13)14)7-8(5-2)10(12)15-3/h4-7H,1-2H2,3H3/b8-7+,9-6+.
What are the key properties of methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate?
methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate has a molecular weight of 209.20 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate is sourced from PubChem (CID 146201046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).