cyclohexyl 2-(2,4-dinitrophenoxy)acetate

C14H16N2O7 — CID 23889686

IUPACcyclohexyl 2-(2,4-dinitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C14H16N2O7/c17-14(23-11-4-2-1-3-5-11)9-22-13-7-6-10(15(18)19)8-12(13)16(20)21/h6-8,11H,1-5,9H2
InChIKeyMPACLIJSJIYDEY-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.76
Rot. Bonds6

About cyclohexyl 2-(2,4-dinitrophenoxy)acetate

cyclohexyl 2-(2,4-dinitrophenoxy)acetate (PubChem CID 23889686) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is cyclohexyl 2-(2,4-dinitrophenoxy)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(2,4-dinitrophenoxy)acetate
PubChem CID23889686
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Namecyclohexyl 2-(2,4-dinitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C14H16N2O7/c17-14(23-11-4-2-1-3-5-11)9-22-13-7-6-10(15(18)19)8-12(13)16(20)21/h6-8,11H,1-5,9H2
InChIKeyMPACLIJSJIYDEY-UHFFFAOYSA-N
XLogP2.76
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyclohexyl 2-(2,4-dinitrophenoxy)acetate 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

2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate
CID 8956816
cyclohexyl 2-[5-fluoro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetate
CID 22093477
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
cyclohexyl 2-(4-bromo-2-methylphenoxy)acetate
CID 4925253
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
cyclohexyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 60562465
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(2,4-dinitrophenoxy)acetate?
The IUPAC name of cyclohexyl 2-(2,4-dinitrophenoxy)acetate (CID 23889686) is cyclohexyl 2-(2,4-dinitrophenoxy)acetate.
What is the SMILES notation for cyclohexyl 2-(2,4-dinitrophenoxy)acetate?
The canonical SMILES for cyclohexyl 2-(2,4-dinitrophenoxy)acetate is O=C(COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-(2,4-dinitrophenoxy)acetate?
The InChIKey is MPACLIJSJIYDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O7/c17-14(23-11-4-2-1-3-5-11)9-22-13-7-6-10(15(18)19)8-12(13)16(20)21/h6-8,11H,1-5,9H2.
What are the key properties of cyclohexyl 2-(2,4-dinitrophenoxy)acetate?
cyclohexyl 2-(2,4-dinitrophenoxy)acetate has a molecular weight of 324.29 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(2,4-dinitrophenoxy)acetate is sourced from PubChem (CID 23889686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).