[1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate

C16H18N2O10 — CID 46913333

IUPAC[1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate
SMILESCC(=O)Nc1ccc(OC(=O)C(C)OC(=O)C(C)OC(=O)CO[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O10/c1-9(26-14(20)8-25-18(23)24)15(21)27-10(2)16(22)28-13-6-4-12(5-7-13)17-11(3)19/h4-7,9-10H,8H2,1-3H3,(H,17,19)
InChIKeyAPAJMBSDTGKGOF-UHFFFAOYSA-N
MW398.32 g/mol
LogP0.62
Rot. Bonds9

About [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate

[1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate (PubChem CID 46913333) has the molecular formula C16H18N2O10 and a molecular weight of 398.32 g/mol. Its IUPAC name is [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate.

Molecular Properties

Compound Name[1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate
PubChem CID46913333
Molecular FormulaC16H18N2O10
Molecular Weight398.32 g/mol
Exact Mass398.10
IUPAC Name[1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate
SMILESCC(=O)Nc1ccc(OC(=O)C(C)OC(=O)C(C)OC(=O)CO[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O10/c1-9(26-14(20)8-25-18(23)24)15(21)27-10(2)16(22)28-13-6-4-12(5-7-13)17-11(3)19/h4-7,9-10H,8H2,1-3H3,(H,17,19)
InChIKeyAPAJMBSDTGKGOF-UHFFFAOYSA-N
XLogP0.62
TPSA160.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate
CID 46913138
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 56673393
2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
CID 159029976
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821299
N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide
CID 20617601
(2-oxo-2-propan-2-yloxyethyl) 4-acetamidobenzoate
CID 27011161
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 7844674
(4-acetamidophenyl) (2R)-2-(3-methylphenoxy)propanoate
CID 8915502
(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
CID 10265651
(4-acetamidophenyl) 2-(3-fluorophenoxy)propanoate
CID 47024197
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] propanoate
CID 7851109

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate?
The IUPAC name of [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate (CID 46913333) is [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate.
What is the SMILES notation for [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate?
The canonical SMILES for [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate is CC(=O)Nc1ccc(OC(=O)C(C)OC(=O)C(C)OC(=O)CO[N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate?
The InChIKey is APAJMBSDTGKGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O10/c1-9(26-14(20)8-25-18(23)24)15(21)27-10(2)16(22)28-13-6-4-12(5-7-13)17-11(3)19/h4-7,9-10H,8H2,1-3H3,(H,17,19).
What are the key properties of [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate?
[1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate has a molecular weight of 398.32 g/mol, XLogP of 0.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate is sourced from PubChem (CID 46913333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).