(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene

C8H11NO2 — CID 163953046

IUPAC(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
SMILESC=C/C(=C\C(=C)[N+](=O)[O-])CC
InChIInChI=1S/C8H11NO2/c1-4-8(5-2)6-7(3)9(10)11/h4,6H,1,3,5H2,2H3/b8-6+
InChIKeySAZIPLLBRJWMDY-SOFGYWHQSA-N
MW153.18 g/mol
LogP2.30
Rot. Bonds4

About (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene

(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene (PubChem CID 163953046) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
PubChem CID163953046
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
SMILESC=C/C(=C\C(=C)[N+](=O)[O-])CC
InChIInChI=1S/C8H11NO2/c1-4-8(5-2)6-7(3)9(10)11/h4,6H,1,3,5H2,2H3/b8-6+
InChIKeySAZIPLLBRJWMDY-SOFGYWHQSA-N
XLogP2.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 52.30
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 (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene 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 (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene?
The IUPAC name of (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene (CID 163953046) is (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene.
What is the SMILES notation for (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene?
The canonical SMILES for (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene is C=C/C(=C\C(=C)[N+](=O)[O-])CC.
What is the InChIKey of (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene?
The InChIKey is SAZIPLLBRJWMDY-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-8(5-2)6-7(3)9(10)11/h4,6H,1,3,5H2,2H3/b8-6+.
What are the key properties of (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene?
(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene has a molecular weight of 153.18 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-ethyl-2-nitrohexa-1,3,5-triene is sourced from PubChem (CID 163953046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).