(1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene

C₇H₉NO₂ — CID 118152226

About (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene

(1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene (PubChem CID 118152226) has the molecular formula C₇H₉NO₂ and a molecular weight of 139.15 g/mol. Its IUPAC name is (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene.

Molecular Properties

• Compound Name: (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene
• PubChem CID: 118152226
• Molecular Formula: C₇H₉NO₂
• Molecular Weight: 139.15 g/mol
• Exact Mass: 139.06
• IUPAC Name: (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene
• SMILES: C=C/C=C(\C=C/N=O)OC
• InChI: InChI=1S/C7H9NO2/c1-3-4-7(10-2)5-6-8-9/h3-6H,1H2,2H3/b6-5-,7-4+
• InChIKey: UITPDFVFEKUKBD-IUQJDUBZSA-N
• XLogP: 1.98
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	139.15
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene?

The IUPAC name of (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene (CID 118152226) is (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene.

What is the SMILES notation for (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene?

The canonical SMILES for (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene is C=C/C=C(\C=C/N=O)OC.

What is the InChIKey of (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene?

The InChIKey is UITPDFVFEKUKBD-IUQJDUBZSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-4-7(10-2)5-6-8-9/h3-6H,1H2,2H3/b6-5-,7-4+.

What are the key properties of (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene?

(1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene has a molecular weight of 139.15 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-3-methoxy-1-nitrosohexa-1,3,5-triene is sourced from PubChem (CID 118152226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118152226 — identifiers, structure, computed properties (public domain)

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