5,6-dimethoxy-5-nitrocyclohexa-1,3-diene

C8H11NO4 — CID 66987433

IUPAC5,6-dimethoxy-5-nitrocyclohexa-1,3-diene
SMILESCOC1C=CC=CC1(OC)[N+](=O)[O-]
InChIInChI=1S/C8H11NO4/c1-12-7-5-3-4-6-8(7,13-2)9(10)11/h3-7H,1-2H3
InChIKeyHIYSJMISVWTLIO-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.75
Rot. Bonds3

About 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene

5,6-dimethoxy-5-nitrocyclohexa-1,3-diene (PubChem CID 66987433) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dimethoxy-5-nitrocyclohexa-1,3-diene
PubChem CID66987433
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name5,6-dimethoxy-5-nitrocyclohexa-1,3-diene
SMILESCOC1C=CC=CC1(OC)[N+](=O)[O-]
InChIInChI=1S/C8H11NO4/c1-12-7-5-3-4-6-8(7,13-2)9(10)11/h3-7H,1-2H3
InChIKeyHIYSJMISVWTLIO-UHFFFAOYSA-N
XLogP0.75
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene (CID 66987433) is 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene is COC1C=CC=CC1(OC)[N+](=O)[O-].
What is the InChIKey of 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene?
The InChIKey is HIYSJMISVWTLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-12-7-5-3-4-6-8(7,13-2)9(10)11/h3-7H,1-2H3.
What are the key properties of 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene?
5,6-dimethoxy-5-nitrocyclohexa-1,3-diene has a molecular weight of 185.18 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 66987433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).