6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene

C11H16N2O7 — CID 88671076

IUPAC6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene
SMILESCOCCOC(C)OC1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C11H16N2O7/c1-9(19-7-6-18-2)20-11(13(16)17)5-3-4-10(8-11)12(14)15/h3-4,8-9H,5-7H2,1-2H3
InChIKeyZCFRZXIGYXBXRC-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.11
Rot. Bonds8

About 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene

6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene (PubChem CID 88671076) has the molecular formula C11H16N2O7 and a molecular weight of 288.26 g/mol. Its IUPAC name is 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene
PubChem CID88671076
Molecular FormulaC11H16N2O7
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Name6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene
SMILESCOCCOC(C)OC1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C11H16N2O7/c1-9(19-7-6-18-2)20-11(13(16)17)5-3-4-10(8-11)12(14)15/h3-4,8-9H,5-7H2,1-2H3
InChIKeyZCFRZXIGYXBXRC-UHFFFAOYSA-N
XLogP1.11
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene?
The IUPAC name of 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene (CID 88671076) is 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene is COCCOC(C)OC1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1.
What is the InChIKey of 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene?
The InChIKey is ZCFRZXIGYXBXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O7/c1-9(19-7-6-18-2)20-11(13(16)17)5-3-4-10(8-11)12(14)15/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene?
6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene has a molecular weight of 288.26 g/mol, XLogP of 1.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 88671076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).