(1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene

C8H9NO2 — CID 102095284

IUPAC(1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene
SMILESC=C/C=C/C=C/C=C/[N+](=O)[O-]
InChIInChI=1S/C8H9NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H,1H2/b4-3+,6-5+,8-7+
InChIKeySPPRTBZVBQGXJW-ARQDATDDSA-N
MW151.16 g/mol
LogP2.08
Rot. Bonds4

About (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene

(1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene (PubChem CID 102095284) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene.

Molecular Properties

Compound Name(1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene
PubChem CID102095284
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene
SMILESC=C/C=C/C=C/C=C/[N+](=O)[O-]
InChIInChI=1S/C8H9NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H,1H2/b4-3+,6-5+,8-7+
InChIKeySPPRTBZVBQGXJW-ARQDATDDSA-N
XLogP2.08
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 52.08
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'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene?
The IUPAC name of (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene (CID 102095284) is (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene.
What is the SMILES notation for (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene?
The canonical SMILES for (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene is C=C/C=C/C=C/C=C/[N+](=O)[O-].
What is the InChIKey of (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene?
The InChIKey is SPPRTBZVBQGXJW-ARQDATDDSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H,1H2/b4-3+,6-5+,8-7+.
What are the key properties of (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene?
(1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene has a molecular weight of 151.16 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene is sourced from PubChem (CID 102095284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).