[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate

C14H16N2O9 — CID 22763386

IUPAC[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate
SMILESCC(=O)OCC(CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C14H16N2O9/c1-9(17)24-8-12(25-10(2)18)5-6-23-14-4-3-11(15(19)20)7-13(14)16(21)22/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyPFUVUEKFZPVKDD-UHFFFAOYSA-N
MW356.29 g/mol
LogP1.77
Rot. Bonds9

About [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate

[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate (PubChem CID 22763386) has the molecular formula C14H16N2O9 and a molecular weight of 356.29 g/mol. Its IUPAC name is [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate
PubChem CID22763386
Molecular FormulaC14H16N2O9
Molecular Weight356.29 g/mol
Exact Mass356.09
IUPAC Name[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate
SMILESCC(=O)OCC(CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C14H16N2O9/c1-9(17)24-8-12(25-10(2)18)5-6-23-14-4-3-11(15(19)20)7-13(14)16(21)22/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyPFUVUEKFZPVKDD-UHFFFAOYSA-N
XLogP1.77
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1-dodecoxy-2,4-dinitrobenzene
CID 101149819
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
CID 2748936
2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide
CID 141424674
[4-(2,4-dinitrophenoxy)-1-(phosphonooxyamino)butan-2-yl]phosphonic acid
CID 22763376
[1-(2,4-dinitrophenoxy)-3-hydroxypropan-2-yl] dihydrogen phosphate
CID 88813506
N-[2-[2-(2-acetamidoethoxy)-4-nitrophenoxy]ethyl]acetamide
CID 5311932
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate?
The IUPAC name of [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate (CID 22763386) is [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate is CC(=O)OCC(CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate?
The InChIKey is PFUVUEKFZPVKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O9/c1-9(17)24-8-12(25-10(2)18)5-6-23-14-4-3-11(15(19)20)7-13(14)16(21)22/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate?
[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate has a molecular weight of 356.29 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate is sourced from PubChem (CID 22763386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).