(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate

C17H14N2O8S — CID 27004741

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C17H14N2O8S/c1-28-13-2-3-15(19(23)24)14(6-13)17(20)26-8-11-5-12(18(21)22)4-10-7-25-9-27-16(10)11/h2-6H,7-9H2,1H3
InChIKeyMMVFHAYYZBZBDO-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.45
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate (PubChem CID 27004741) has the molecular formula C17H14N2O8S and a molecular weight of 406.37 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
PubChem CID27004741
Molecular FormulaC17H14N2O8S
Molecular Weight406.37 g/mol
Exact Mass406.05
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C17H14N2O8S/c1-28-13-2-3-15(19(23)24)14(6-13)17(20)26-8-11-5-12(18(21)22)4-10-7-25-9-27-16(10)11/h2-6H,7-9H2,1H3
InChIKeyMMVFHAYYZBZBDO-UHFFFAOYSA-N
XLogP3.45
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.45
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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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536483

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate (CID 27004741) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate is CSc1ccc([N+](=O)[O-])c(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate?
The InChIKey is MMVFHAYYZBZBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O8S/c1-28-13-2-3-15(19(23)24)14(6-13)17(20)26-8-11-5-12(18(21)22)4-10-7-25-9-27-16(10)11/h2-6H,7-9H2,1H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate has a molecular weight of 406.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 27004741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).