(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane

C14H14N2O5 — CID 125028748

IUPAC(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane
SMILESO=[N+]([O-])c1ccc(O[C@H]2[C@@H]3CC[C@@H]3[C@@H]3C[C@@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c17-15(18)7-1-4-13(12(5-7)16(19)20)21-14-9-3-2-8(9)10-6-11(10)14/h1,4-5,8-11,14H,2-3,6H2/t8-,9+,10-,11-,14-/m0/s1
InChIKeyXOSFKAWJKZAYQM-KKSJPVRNSA-N
MW290.28 g/mol
LogP2.93
Rot. Bonds4

About (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane

(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane (PubChem CID 125028748) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane.

Molecular Properties

Compound Name(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane
PubChem CID125028748
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane
SMILESO=[N+]([O-])c1ccc(O[C@H]2[C@@H]3CC[C@@H]3[C@@H]3C[C@@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c17-15(18)7-1-4-13(12(5-7)16(19)20)21-14-9-3-2-8(9)10-6-11(10)14/h1,4-5,8-11,14H,2-3,6H2/t8-,9+,10-,11-,14-/m0/s1
InChIKeyXOSFKAWJKZAYQM-KKSJPVRNSA-N
XLogP2.93
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.93
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'}

Analyze (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-dinitrophenoxy)piperidine
CID 62342248
3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide
CID 3713141
3-(2,4-dinitrophenoxy)-4-methylpiperidine
CID 102954668
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
(1S,2S,3R,5R,6S)-3-[(2,4-dinitrophenyl)methoxy]tricyclo[4.2.0.02,5]octane
CID 98556373
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
cyclohexyl 2-(2,4-dinitrophenoxy)acetate
CID 23889686
6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol
CID 155887225
lithium (2,4-dinitrophenyl) sulfite
CID 175163574
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane
CID 90487101

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane?
The IUPAC name of (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane (CID 125028748) is (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane.
What is the SMILES notation for (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane?
The canonical SMILES for (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane is O=[N+]([O-])c1ccc(O[C@H]2[C@@H]3CC[C@@H]3[C@@H]3C[C@@H]32)c([N+](=O)[O-])c1.
What is the InChIKey of (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane?
The InChIKey is XOSFKAWJKZAYQM-KKSJPVRNSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-15(18)7-1-4-13(12(5-7)16(19)20)21-14-9-3-2-8(9)10-6-11(10)14/h1,4-5,8-11,14H,2-3,6H2/t8-,9+,10-,11-,14-/m0/s1.
What are the key properties of (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane?
(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane has a molecular weight of 290.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane is sourced from PubChem (CID 125028748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).