2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate

C14H16N2O10 — CID 2748936

IUPAC2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
SMILESCC(=O)OCCOc1cc(OCCOC(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O10/c1-9(17)23-3-5-25-13-8-14(26-6-4-24-10(2)18)12(16(21)22)7-11(13)15(19)20/h7-8H,3-6H2,1-2H3
InChIKeyAEQRDOBTXXKIFW-UHFFFAOYSA-N
MW372.29 g/mol
LogP1.39
Rot. Bonds10

About 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate

2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate (PubChem CID 2748936) has the molecular formula C14H16N2O10 and a molecular weight of 372.29 g/mol. Its IUPAC name is 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
PubChem CID2748936
Molecular FormulaC14H16N2O10
Molecular Weight372.29 g/mol
Exact Mass372.08
IUPAC Name2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
SMILESCC(=O)OCCOc1cc(OCCOC(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O10/c1-9(17)23-3-5-25-13-8-14(26-6-4-24-10(2)18)12(16(21)22)7-11(13)15(19)20/h7-8H,3-6H2,1-2H3
InChIKeyAEQRDOBTXXKIFW-UHFFFAOYSA-N
XLogP1.39
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
4,6-bis(2-acetyloxyethoxy)-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 163133553
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
CID 71417509
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
2-amino-5-(2-methoxyethoxy)-4-nitrobenzenesulfonic acid
CID 22766335
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate
CID 22763386
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
CID 161317064
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate?
The IUPAC name of 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate (CID 2748936) is 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate.
What is the SMILES notation for 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate?
The canonical SMILES for 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate is CC(=O)OCCOc1cc(OCCOC(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate?
The InChIKey is AEQRDOBTXXKIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O10/c1-9(17)23-3-5-25-13-8-14(26-6-4-24-10(2)18)12(16(21)22)7-11(13)15(19)20/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate?
2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate has a molecular weight of 372.29 g/mol, XLogP of 1.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate is sourced from PubChem (CID 2748936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).