(3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile

C8H7FN2O2 — CID 118130146

IUPAC(3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C/CF)[N+](=O)[O-]
InChIInChI=1S/C8H7FN2O2/c1-7(6-10)2-3-8(4-5-9)11(12)13/h2-4H,1,5H2/b3-2-,8-4+
InChIKeyMGXOTLVSYFZUTO-SOBRUKQLSA-N
MW182.15 g/mol
LogP1.75
Rot. Bonds4

About (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile

(3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile (PubChem CID 118130146) has the molecular formula C8H7FN2O2 and a molecular weight of 182.15 g/mol. Its IUPAC name is (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile
PubChem CID118130146
Molecular FormulaC8H7FN2O2
Molecular Weight182.15 g/mol
Exact Mass182.05
IUPAC Name(3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C/CF)[N+](=O)[O-]
InChIInChI=1S/C8H7FN2O2/c1-7(6-10)2-3-8(4-5-9)11(12)13/h2-4H,1,5H2/b3-2-,8-4+
InChIKeyMGXOTLVSYFZUTO-SOBRUKQLSA-N
XLogP1.75
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile?
The IUPAC name of (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile (CID 118130146) is (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile.
What is the SMILES notation for (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile?
The canonical SMILES for (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile is C=C(C#N)/C=C\C(=C/CF)[N+](=O)[O-].
What is the InChIKey of (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile?
The InChIKey is MGXOTLVSYFZUTO-SOBRUKQLSA-N. The full InChI is InChI=1S/C8H7FN2O2/c1-7(6-10)2-3-8(4-5-9)11(12)13/h2-4H,1,5H2/b3-2-,8-4+.
What are the key properties of (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile?
(3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile has a molecular weight of 182.15 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-7-fluoro-2-methylidene-5-nitrohepta-3,5-dienenitrile is sourced from PubChem (CID 118130146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).