1-(4-nitrophenoxy)carbonyloxyethyl acetate

C11H11NO7 — CID 11780560

IUPAC1-(4-nitrophenoxy)carbonyloxyethyl acetate
SMILESCC(=O)OC(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO7/c1-7(13)17-8(2)18-11(14)19-10-5-3-9(4-6-10)12(15)16/h3-6,8H,1-2H3
InChIKeyLUJRIWGEPQDLNV-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.02
Rot. Bonds4

About 1-(4-nitrophenoxy)carbonyloxyethyl acetate

1-(4-nitrophenoxy)carbonyloxyethyl acetate (PubChem CID 11780560) has the molecular formula C11H11NO7 and a molecular weight of 269.21 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)carbonyloxyethyl acetate.

Molecular Properties

Compound Name1-(4-nitrophenoxy)carbonyloxyethyl acetate
PubChem CID11780560
Molecular FormulaC11H11NO7
Molecular Weight269.21 g/mol
Exact Mass269.05
IUPAC Name1-(4-nitrophenoxy)carbonyloxyethyl acetate
SMILESCC(=O)OC(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO7/c1-7(13)17-8(2)18-11(14)19-10-5-3-9(4-6-10)12(15)16/h3-6,8H,1-2H3
InChIKeyLUJRIWGEPQDLNV-UHFFFAOYSA-N
XLogP2.02
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)carbonyloxyethyl acetate?
The IUPAC name of 1-(4-nitrophenoxy)carbonyloxyethyl acetate (CID 11780560) is 1-(4-nitrophenoxy)carbonyloxyethyl acetate.
What is the SMILES notation for 1-(4-nitrophenoxy)carbonyloxyethyl acetate?
The canonical SMILES for 1-(4-nitrophenoxy)carbonyloxyethyl acetate is CC(=O)OC(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenoxy)carbonyloxyethyl acetate?
The InChIKey is LUJRIWGEPQDLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO7/c1-7(13)17-8(2)18-11(14)19-10-5-3-9(4-6-10)12(15)16/h3-6,8H,1-2H3.
What are the key properties of 1-(4-nitrophenoxy)carbonyloxyethyl acetate?
1-(4-nitrophenoxy)carbonyloxyethyl acetate has a molecular weight of 269.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)carbonyloxyethyl acetate is sourced from PubChem (CID 11780560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).