methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate

C11H12N2O9 — CID 628912

IUPACmethyl 3,4,5-trimethoxy-2,6-dinitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])c(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O9/c1-19-8-6(12(15)16)5(11(14)22-4)7(13(17)18)9(20-2)10(8)21-3/h1-4H3
InChIKeyAAMUAUAHCKODNJ-UHFFFAOYSA-N
MW316.22 g/mol
LogP1.32
Rot. Bonds6

About methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate

methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate (PubChem CID 628912) has the molecular formula C11H12N2O9 and a molecular weight of 316.22 g/mol. Its IUPAC name is methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 3,4,5-trimethoxy-2,6-dinitrobenzoate
PubChem CID628912
Molecular FormulaC11H12N2O9
Molecular Weight316.22 g/mol
Exact Mass316.05
IUPAC Namemethyl 3,4,5-trimethoxy-2,6-dinitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])c(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O9/c1-19-8-6(12(15)16)5(11(14)22-4)7(13(17)18)9(20-2)10(8)21-3/h1-4H3
InChIKeyAAMUAUAHCKODNJ-UHFFFAOYSA-N
XLogP1.32
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate?
The IUPAC name of methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate (CID 628912) is methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate.
What is the SMILES notation for methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate?
The canonical SMILES for methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate is COC(=O)c1c([N+](=O)[O-])c(OC)c(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate?
The InChIKey is AAMUAUAHCKODNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O9/c1-19-8-6(12(15)16)5(11(14)22-4)7(13(17)18)9(20-2)10(8)21-3/h1-4H3.
What are the key properties of methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate?
methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate has a molecular weight of 316.22 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trimethoxy-2,6-dinitrobenzoate is sourced from PubChem (CID 628912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).