(4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate

C12H12N2O8 — CID 46913138

IUPAC(4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate
SMILESCC(=O)Nc1ccc(OC(=O)COC(=O)CO[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O8/c1-8(15)13-9-2-4-10(5-3-9)22-12(17)6-20-11(16)7-21-14(18)19/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyAFXDIRGHMZCFCK-UHFFFAOYSA-N
MW312.23 g/mol
LogP0.30
Rot. Bonds7

About (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate

(4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate (PubChem CID 46913138) has the molecular formula C12H12N2O8 and a molecular weight of 312.23 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate
PubChem CID46913138
Molecular FormulaC12H12N2O8
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Name(4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate
SMILESCC(=O)Nc1ccc(OC(=O)COC(=O)CO[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O8/c1-8(15)13-9-2-4-10(5-3-9)22-12(17)6-20-11(16)7-21-14(18)19/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyAFXDIRGHMZCFCK-UHFFFAOYSA-N
XLogP0.30
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[1-(4-acetamidophenoxy)-1-oxopropan-2-yl] 2-(2-nitrooxyacetyl)oxypropanoate
CID 46913333
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-acetamidophenyl) 2-(4-chlorophenoxy)acetate
CID 4938690
(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
CID 26681952
2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
CID 159029976
N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide
CID 20617601
(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26188017
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 2521223
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791750
(4-acetamidophenyl) 2-(4-bromophenyl)acetate
CID 26188194

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate?
The IUPAC name of (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate (CID 46913138) is (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate.
What is the SMILES notation for (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate?
The canonical SMILES for (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate is CC(=O)Nc1ccc(OC(=O)COC(=O)CO[N+](=O)[O-])cc1.
What is the InChIKey of (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate?
The InChIKey is AFXDIRGHMZCFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O8/c1-8(15)13-9-2-4-10(5-3-9)22-12(17)6-20-11(16)7-21-14(18)19/h2-5H,6-7H2,1H3,(H,13,15).
What are the key properties of (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate?
(4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate has a molecular weight of 312.23 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-(2-nitrooxyacetyl)oxyacetate is sourced from PubChem (CID 46913138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).