(2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene

C7H9F2NO2 — CID 143890622

IUPAC(2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene
SMILESCC/C(F)=C(F)\C=C(/C)[N+](=O)[O-]
InChIInChI=1S/C7H9F2NO2/c1-3-6(8)7(9)4-5(2)10(11)12/h4H,3H2,1-2H3/b5-4+,7-6-
InChIKeyRVJJHWWVFJNKKI-DEQVHDEQSA-N
MW177.15 g/mol
LogP2.73
Rot. Bonds3

About (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene

(2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene (PubChem CID 143890622) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene
PubChem CID143890622
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Name(2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene
SMILESCC/C(F)=C(F)\C=C(/C)[N+](=O)[O-]
InChIInChI=1S/C7H9F2NO2/c1-3-6(8)7(9)4-5(2)10(11)12/h4H,3H2,1-2H3/b5-4+,7-6-
InChIKeyRVJJHWWVFJNKKI-DEQVHDEQSA-N
XLogP2.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene 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 (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene?
The IUPAC name of (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene (CID 143890622) is (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene?
The canonical SMILES for (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene is CC/C(F)=C(F)\C=C(/C)[N+](=O)[O-].
What is the InChIKey of (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene?
The InChIKey is RVJJHWWVFJNKKI-DEQVHDEQSA-N. The full InChI is InChI=1S/C7H9F2NO2/c1-3-6(8)7(9)4-5(2)10(11)12/h4H,3H2,1-2H3/b5-4+,7-6-.
What are the key properties of (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene?
(2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene has a molecular weight of 177.15 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4,5-difluoro-2-nitrohepta-2,4-diene is sourced from PubChem (CID 143890622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).