(2-methyl-4,6-dinitrophenyl) acetate

C9H8N2O6 — CID 29079

IUPAC(2-methyl-4,6-dinitrophenyl) acetate
SMILESCC(=O)Oc1c(C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O6/c1-5-3-7(10(13)14)4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3
InChIKeyOEMKFZGDLXBFNO-UHFFFAOYSA-N
MW240.17 g/mol
LogP1.74
Rot. Bonds3

About (2-methyl-4,6-dinitrophenyl) acetate

(2-methyl-4,6-dinitrophenyl) acetate (PubChem CID 29079) has the molecular formula C9H8N2O6 and a molecular weight of 240.17 g/mol. Its IUPAC name is (2-methyl-4,6-dinitrophenyl) acetate.

Molecular Properties

Compound Name(2-methyl-4,6-dinitrophenyl) acetate
PubChem CID29079
Molecular FormulaC9H8N2O6
Molecular Weight240.17 g/mol
Exact Mass240.04
IUPAC Name(2-methyl-4,6-dinitrophenyl) acetate
SMILESCC(=O)Oc1c(C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O6/c1-5-3-7(10(13)14)4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3
InChIKeyOEMKFZGDLXBFNO-UHFFFAOYSA-N
XLogP1.74
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 51.74
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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Related Compounds

Binapacryl
CID 10234
Dinobuton
CID 13783
Meptyldinocap
CID 5284389
Dinoseb acetate
CID 17776
Medinoterb acetate
CID 305544
2,4-Dinitrophenyl acetate
CID 20224
Dinoterb acetate
CID 76666
2-Acetoxy-5-nitrobenzyl chloride
CID 21619272
6-Nitro-2-benzopyrone
CID 75944
7-(2,4-dinitrophenoxy)-4-methyl-2H-chromen-2-one
CID 3121201
2-Methyl-6-nitroanisole
CID 297001
7-(2,4-dinitrophenoxy)-2H-chromen-2-one
CID 1908550

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4,6-dinitrophenyl) acetate?
The IUPAC name of (2-methyl-4,6-dinitrophenyl) acetate (CID 29079) is (2-methyl-4,6-dinitrophenyl) acetate.
What is the SMILES notation for (2-methyl-4,6-dinitrophenyl) acetate?
The canonical SMILES for (2-methyl-4,6-dinitrophenyl) acetate is CC(=O)Oc1c(C)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-4,6-dinitrophenyl) acetate?
The InChIKey is OEMKFZGDLXBFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O6/c1-5-3-7(10(13)14)4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3.
What are the key properties of (2-methyl-4,6-dinitrophenyl) acetate?
(2-methyl-4,6-dinitrophenyl) acetate has a molecular weight of 240.17 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4,6-dinitrophenyl) acetate is sourced from PubChem (CID 29079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).