methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate

C12H13NO6S — CID 71471192

IUPACmethyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate
SMILESCOC(=O)c1cc2c(cc1[N+](=O)[O-])OCCSCCO2
InChIInChI=1S/C12H13NO6S/c1-17-12(14)8-6-10-11(7-9(8)13(15)16)19-3-5-20-4-2-18-10/h6-7H,2-5H2,1H3
InChIKeyGQCAJCJFBUQVFP-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.89
Rot. Bonds2

About methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate

methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate (PubChem CID 71471192) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate.

Molecular Properties

Compound Namemethyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate
PubChem CID71471192
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Namemethyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate
SMILESCOC(=O)c1cc2c(cc1[N+](=O)[O-])OCCSCCO2
InChIInChI=1S/C12H13NO6S/c1-17-12(14)8-6-10-11(7-9(8)13(15)16)19-3-5-20-4-2-18-10/h6-7H,2-5H2,1H3
InChIKeyGQCAJCJFBUQVFP-UHFFFAOYSA-N
XLogP1.89
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.89
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

1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
[(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7594952
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523337
methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
CID 58964531
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
[2-(1-adamantylamino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523196
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523511

Frequently Asked Questions

What is the IUPAC name of methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate?
The IUPAC name of methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate (CID 71471192) is methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate.
What is the SMILES notation for methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate?
The canonical SMILES for methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate is COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCSCCO2.
What is the InChIKey of methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate?
The InChIKey is GQCAJCJFBUQVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S/c1-17-12(14)8-6-10-11(7-9(8)13(15)16)19-3-5-20-4-2-18-10/h6-7H,2-5H2,1H3.
What are the key properties of methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate?
methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate has a molecular weight of 299.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxathionine-10-carboxylate is sourced from PubChem (CID 71471192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).