4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene

C11H15NO4 — CID 143089105

IUPAC4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene
SMILESCOCCOC1=C([N+](=O)[O-])C(C)=CCC=C1
InChIInChI=1S/C11H15NO4/c1-9-5-3-4-6-10(11(9)12(13)14)16-8-7-15-2/h4-6H,3,7-8H2,1-2H3
InChIKeyUCKVKYQBCGGTKW-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.04
Rot. Bonds5

About 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene

4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene (PubChem CID 143089105) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene
PubChem CID143089105
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene
SMILESCOCCOC1=C([N+](=O)[O-])C(C)=CCC=C1
InChIInChI=1S/C11H15NO4/c1-9-5-3-4-6-10(11(9)12(13)14)16-8-7-15-2/h4-6H,3,7-8H2,1-2H3
InChIKeyUCKVKYQBCGGTKW-UHFFFAOYSA-N
XLogP2.04
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene (CID 143089105) is 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene is COCCOC1=C([N+](=O)[O-])C(C)=CCC=C1.
What is the InChIKey of 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene?
The InChIKey is UCKVKYQBCGGTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-9-5-3-4-6-10(11(9)12(13)14)16-8-7-15-2/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene?
4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene has a molecular weight of 225.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-2-methyl-3-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 143089105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).