(2,4-dinitrophenyl) acetate

C8H6N2O6 — CID 20224

IUPAC(2,4-dinitrophenyl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4H,1H3
InChIKeyCDMLJWCAUSWULM-UHFFFAOYSA-N
MW226.14 g/mol
LogP1.43
Rot. Bonds3

About (2,4-dinitrophenyl) acetate

(2,4-dinitrophenyl) acetate (PubChem CID 20224) has the molecular formula C8H6N2O6 and a molecular weight of 226.14 g/mol. Its IUPAC name is (2,4-dinitrophenyl) acetate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) acetate
PubChem CID20224
Molecular FormulaC8H6N2O6
Molecular Weight226.14 g/mol
Exact Mass226.02
IUPAC Name(2,4-dinitrophenyl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4H,1H3
InChIKeyCDMLJWCAUSWULM-UHFFFAOYSA-N
XLogP1.43
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) acetate?
The IUPAC name of (2,4-dinitrophenyl) acetate (CID 20224) is (2,4-dinitrophenyl) acetate.
What is the SMILES notation for (2,4-dinitrophenyl) acetate?
The canonical SMILES for (2,4-dinitrophenyl) acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl) acetate?
The InChIKey is CDMLJWCAUSWULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4H,1H3.
What are the key properties of (2,4-dinitrophenyl) acetate?
(2,4-dinitrophenyl) acetate has a molecular weight of 226.14 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) acetate is sourced from PubChem (CID 20224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).