methyl 2,3,4-trimethoxy-6-nitrobenzoate

C11H13NO7 — CID 623208

IUPACmethyl 2,3,4-trimethoxy-6-nitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])cc(OC)c(OC)c1OC
InChIInChI=1S/C11H13NO7/c1-16-7-5-6(12(14)15)8(11(13)19-4)10(18-3)9(7)17-2/h5H,1-4H3
InChIKeyMEUXGIGBLQIBSC-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.41
Rot. Bonds5

About methyl 2,3,4-trimethoxy-6-nitrobenzoate

methyl 2,3,4-trimethoxy-6-nitrobenzoate (PubChem CID 623208) has the molecular formula C11H13NO7 and a molecular weight of 271.22 g/mol. Its IUPAC name is methyl 2,3,4-trimethoxy-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2,3,4-trimethoxy-6-nitrobenzoate
PubChem CID623208
Molecular FormulaC11H13NO7
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Namemethyl 2,3,4-trimethoxy-6-nitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])cc(OC)c(OC)c1OC
InChIInChI=1S/C11H13NO7/c1-16-7-5-6(12(14)15)8(11(13)19-4)10(18-3)9(7)17-2/h5H,1-4H3
InChIKeyMEUXGIGBLQIBSC-UHFFFAOYSA-N
XLogP1.41
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 122417734
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
(2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 22671380
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-trimethoxy-6-nitrobenzoate?
The IUPAC name of methyl 2,3,4-trimethoxy-6-nitrobenzoate (CID 623208) is methyl 2,3,4-trimethoxy-6-nitrobenzoate.
What is the SMILES notation for methyl 2,3,4-trimethoxy-6-nitrobenzoate?
The canonical SMILES for methyl 2,3,4-trimethoxy-6-nitrobenzoate is COC(=O)c1c([N+](=O)[O-])cc(OC)c(OC)c1OC.
What is the InChIKey of methyl 2,3,4-trimethoxy-6-nitrobenzoate?
The InChIKey is MEUXGIGBLQIBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7/c1-16-7-5-6(12(14)15)8(11(13)19-4)10(18-3)9(7)17-2/h5H,1-4H3.
What are the key properties of methyl 2,3,4-trimethoxy-6-nitrobenzoate?
methyl 2,3,4-trimethoxy-6-nitrobenzoate has a molecular weight of 271.22 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-trimethoxy-6-nitrobenzoate is sourced from PubChem (CID 623208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).