(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

Related Compounds

2-nitrobuta-1,3-diene
CID 12591973
4-methyl-2-nitropenta-1,3-diene
CID 143291767
(3Z)-4-ethyl-2-fluorohexa-1,3,5-triene
CID 142052803
(NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine
CID 121388661
(3Z)-2-fluoro-3-methyl-5-nitrohexa-1,3,5-triene
CID 143715947
ethane;(3Z)-3-ethyl-6-methyl-5-methylidenehepta-1,3-diene;methane
CID 144746794
(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873903
(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
CID 146204806
ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873902
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene
CID 87160514
ethyl [(3Z)-5-nitrohexa-1,3,5-trien-2-yl] carbonate
CID 143675333

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).