2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate

C13H15NO8 — CID 11220712

IUPAC2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCOc1ccc(OCCO[N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO8/c1-10(15)13(16)21-7-6-19-11-2-4-12(5-3-11)20-8-9-22-14(17)18/h2-5H,6-9H2,1H3
InChIKeyLJSDMPBNQBUGHM-UHFFFAOYSA-N
MW313.26 g/mol
LogP0.78
Rot. Bonds10

About 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate

2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate (PubChem CID 11220712) has the molecular formula C13H15NO8 and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate.

Molecular Properties

Compound Name2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate
PubChem CID11220712
Molecular FormulaC13H15NO8
Molecular Weight313.26 g/mol
Exact Mass313.08
IUPAC Name2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCOc1ccc(OCCO[N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO8/c1-10(15)13(16)21-7-6-19-11-2-4-12(5-3-11)20-8-9-22-14(17)18/h2-5H,6-9H2,1H3
InChIKeyLJSDMPBNQBUGHM-UHFFFAOYSA-N
XLogP0.78
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
CID 159029976
2-(2-oxopropanoyloxy)ethyl 2-oxopropanoate
CID 88878043
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
CID 13455673
2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
CID 21235502
2-phenoxyethyl 2-oxobutanoate
CID 71400908
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone
CID 121309000

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate?
The IUPAC name of 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate (CID 11220712) is 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate.
What is the SMILES notation for 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate?
The canonical SMILES for 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate is CC(=O)C(=O)OCCOc1ccc(OCCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate?
The InChIKey is LJSDMPBNQBUGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO8/c1-10(15)13(16)21-7-6-19-11-2-4-12(5-3-11)20-8-9-22-14(17)18/h2-5H,6-9H2,1H3.
What are the key properties of 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate?
2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate has a molecular weight of 313.26 g/mol, XLogP of 0.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate is sourced from PubChem (CID 11220712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).