(2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate

C11H13NO6 — CID 121223877

IUPAC(2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate
SMILESCOc1c(OC(C)=O)cc([N+](=O)[O-])c(OC)c1C
InChIInChI=1S/C11H13NO6/c1-6-10(16-3)8(12(14)15)5-9(11(6)17-4)18-7(2)13/h5H,1-4H3
InChIKeyGULLLZJSMGNPPM-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.85
Rot. Bonds4

About (2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate

(2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate (PubChem CID 121223877) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate.

Molecular Properties

Compound Name(2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate
PubChem CID121223877
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name(2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate
SMILESCOc1c(OC(C)=O)cc([N+](=O)[O-])c(OC)c1C
InChIInChI=1S/C11H13NO6/c1-6-10(16-3)8(12(14)15)5-9(11(6)17-4)18-7(2)13/h5H,1-4H3
InChIKeyGULLLZJSMGNPPM-UHFFFAOYSA-N
XLogP1.85
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.85
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-dimethoxy-3-methyl-5-nitrophenyl) acetate?
The IUPAC name of (2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate (CID 121223877) is (2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate.
What is the SMILES notation for (2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate?
The canonical SMILES for (2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate is COc1c(OC(C)=O)cc([N+](=O)[O-])c(OC)c1C.
What is the InChIKey of (2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate?
The InChIKey is GULLLZJSMGNPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-6-10(16-3)8(12(14)15)5-9(11(6)17-4)18-7(2)13/h5H,1-4H3.
What are the key properties of (2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate?
(2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate has a molecular weight of 255.23 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxy-3-methyl-5-nitrophenyl) acetate is sourced from PubChem (CID 121223877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).