(1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine

C8H10N2O2 — CID 102095287

IUPAC(1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine
SMILESN/C=C/C=C/C=C/C=C/[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2/c9-7-5-3-1-2-4-6-8-10(11)12/h1-8H,9H2/b3-1+,4-2+,7-5+,8-6+
InChIKeyVMLFJPBFXBRFKF-QEQQUMNJSA-N
MW166.18 g/mol
LogP1.36
Rot. Bonds4

About (1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine

(1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine (PubChem CID 102095287) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine.

Molecular Properties

Compound Name(1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine
PubChem CID102095287
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine
SMILESN/C=C/C=C/C=C/C=C/[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2/c9-7-5-3-1-2-4-6-8-10(11)12/h1-8H,9H2/b3-1+,4-2+,7-5+,8-6+
InChIKeyVMLFJPBFXBRFKF-QEQQUMNJSA-N
XLogP1.36
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine?
The IUPAC name of (1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine (CID 102095287) is (1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine.
What is the SMILES notation for (1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine?
The canonical SMILES for (1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine is N/C=C/C=C/C=C/C=C/[N+](=O)[O-].
What is the InChIKey of (1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine?
The InChIKey is VMLFJPBFXBRFKF-QEQQUMNJSA-N. The full InChI is InChI=1S/C8H10N2O2/c9-7-5-3-1-2-4-6-8-10(11)12/h1-8H,9H2/b3-1+,4-2+,7-5+,8-6+.
What are the key properties of (1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine?
(1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine has a molecular weight of 166.18 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine is sourced from PubChem (CID 102095287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).