3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane

C9H16N2O5 — CID 56689202

IUPAC3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
SMILESCCOC1CCC(C)([N+](=O)[O-])C1(C)[N+](=O)[O-]
InChIInChI=1S/C9H16N2O5/c1-4-16-7-5-6-8(2,10(12)13)9(7,3)11(14)15/h7H,4-6H2,1-3H3
InChIKeyDOCFGWBVCNNGMY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.26
Rot. Bonds4

About 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane

3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane (PubChem CID 56689202) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane.

Molecular Properties

Compound Name3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
PubChem CID56689202
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
SMILESCCOC1CCC(C)([N+](=O)[O-])C1(C)[N+](=O)[O-]
InChIInChI=1S/C9H16N2O5/c1-4-16-7-5-6-8(2,10(12)13)9(7,3)11(14)15/h7H,4-6H2,1-3H3
InChIKeyDOCFGWBVCNNGMY-UHFFFAOYSA-N
XLogP1.26
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
The IUPAC name of 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane (CID 56689202) is 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane.
What is the SMILES notation for 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
The canonical SMILES for 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane is CCOC1CCC(C)([N+](=O)[O-])C1(C)[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
The InChIKey is DOCFGWBVCNNGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-4-16-7-5-6-8(2,10(12)13)9(7,3)11(14)15/h7H,4-6H2,1-3H3.
What are the key properties of 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane has a molecular weight of 232.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane is sourced from PubChem (CID 56689202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).