(1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane

C9H16N2O5 — CID 129438132

IUPAC(1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
SMILESCCO[C@@H]1CC[C@@](C)([N+](=O)[O-])[C@]1(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/t7-,8-,9-/m1/s1
InChIKeyDOCFGWBVCNNGMY-IWSPIJDZSA-N
MW232.24 g/mol
LogP1.26
Rot. Bonds4

About (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane

(1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane (PubChem CID 129438132) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane.

Molecular Properties

Compound Name(1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
PubChem CID129438132
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name(1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
SMILESCCO[C@@H]1CC[C@@](C)([N+](=O)[O-])[C@]1(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/t7-,8-,9-/m1/s1
InChIKeyDOCFGWBVCNNGMY-IWSPIJDZSA-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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Related Compounds

3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane
CID 56689202
(1S,2R,3R)-3-methoxy-1,2-dimethyl-1,2-dinitrocyclopentane
CID 15741537
(2S)-2-ethoxy-1,1-dimethylcyclohexane
CID 101096766
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
4-ethoxy-2,2,7,7-tetramethylazepane
CID 122414797
(1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine
CID 97044550
ethyl 2-ethoxy-1-methylcyclopentane-1-carboxylate
CID 141101066
(3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10514253
1-(3-ethoxy-1,2,2-trimethylcyclopentyl)-4-methylbenzene
CID 163016904
2-cyclopentyl-N-(3-ethoxy-2,2-dimethylcyclobutyl)-N-methylacetamide
CID 102557925
3-ethoxy-2-ethyl-2-methylcyclobutan-1-one
CID 65170456
2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde
CID 71438082

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
The IUPAC name of (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane (CID 129438132) is (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane.
What is the SMILES notation for (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
The canonical SMILES for (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane is CCO[C@@H]1CC[C@@](C)([N+](=O)[O-])[C@]1(C)[N+](=O)[O-].
What is the InChIKey of (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
The InChIKey is DOCFGWBVCNNGMY-IWSPIJDZSA-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/t7-,8-,9-/m1/s1.
What are the key properties of (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane?
(1R,2S,3R)-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 (1R,2S,3R)-3-ethoxy-1,2-dimethyl-1,2-dinitrocyclopentane is sourced from PubChem (CID 129438132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).