methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate

C11H11NO7 — CID 122417734

IUPACmethyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])cc(OC)c2c1OCCO2
InChIInChI=1S/C11H11NO7/c1-16-7-5-6(12(14)15)8(11(13)17-2)10-9(7)18-3-4-19-10/h5H,3-4H2,1-2H3
InChIKeyWMAVOCKUGBZAAN-UHFFFAOYSA-N
MW269.21 g/mol
LogP1.16
Rot. Bonds3

About methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate

methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 122417734) has the molecular formula C11H11NO7 and a molecular weight of 269.21 g/mol. Its IUPAC name is methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID122417734
Molecular FormulaC11H11NO7
Molecular Weight269.21 g/mol
Exact Mass269.05
IUPAC Namemethyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])cc(OC)c2c1OCCO2
InChIInChI=1S/C11H11NO7/c1-16-7-5-6(12(14)15)8(11(13)17-2)10-9(7)18-3-4-19-10/h5H,3-4H2,1-2H3
InChIKeyWMAVOCKUGBZAAN-UHFFFAOYSA-N
XLogP1.16
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.16
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 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9040810
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
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate
CID 150726508
N-(2,5-dimethoxy-4-nitrophenyl)cyclopropanecarboxamide
CID 18524507
methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
CID 86648221
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103

Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 122417734) is methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate is COC(=O)c1c([N+](=O)[O-])cc(OC)c2c1OCCO2.
What is the InChIKey of methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is WMAVOCKUGBZAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO7/c1-16-7-5-6(12(14)15)8(11(13)17-2)10-9(7)18-3-4-19-10/h5H,3-4H2,1-2H3.
What are the key properties of methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 269.21 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 122417734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).