(2,3,6-trimethyl-4-nitrophenyl) acetate

C11H13NO4 — CID 87545225

IUPAC(2,3,6-trimethyl-4-nitrophenyl) acetate
SMILESCC(=O)Oc1c(C)cc([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C11H13NO4/c1-6-5-10(12(14)15)7(2)8(3)11(6)16-9(4)13/h5H,1-4H3
InChIKeyLSEGJGVQCWPDBU-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.45
Rot. Bonds2

About (2,3,6-trimethyl-4-nitrophenyl) acetate

(2,3,6-trimethyl-4-nitrophenyl) acetate (PubChem CID 87545225) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2,3,6-trimethyl-4-nitrophenyl) acetate.

Molecular Properties

Compound Name(2,3,6-trimethyl-4-nitrophenyl) acetate
PubChem CID87545225
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2,3,6-trimethyl-4-nitrophenyl) acetate
SMILESCC(=O)Oc1c(C)cc([N+](=O)[O-])c(C)c1C
InChIInChI=1S/C11H13NO4/c1-6-5-10(12(14)15)7(2)8(3)11(6)16-9(4)13/h5H,1-4H3
InChIKeyLSEGJGVQCWPDBU-UHFFFAOYSA-N
XLogP2.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (2,3,6-trimethyl-4-nitrophenyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethyl-4-nitrophenyl) acetate?
The IUPAC name of (2,3,6-trimethyl-4-nitrophenyl) acetate (CID 87545225) is (2,3,6-trimethyl-4-nitrophenyl) acetate.
What is the SMILES notation for (2,3,6-trimethyl-4-nitrophenyl) acetate?
The canonical SMILES for (2,3,6-trimethyl-4-nitrophenyl) acetate is CC(=O)Oc1c(C)cc([N+](=O)[O-])c(C)c1C.
What is the InChIKey of (2,3,6-trimethyl-4-nitrophenyl) acetate?
The InChIKey is LSEGJGVQCWPDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6-5-10(12(14)15)7(2)8(3)11(6)16-9(4)13/h5H,1-4H3.
What are the key properties of (2,3,6-trimethyl-4-nitrophenyl) acetate?
(2,3,6-trimethyl-4-nitrophenyl) acetate has a molecular weight of 223.23 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethyl-4-nitrophenyl) acetate is sourced from PubChem (CID 87545225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).