(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C15H15NO8S — CID 46642028

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C(CC1C=CS(=O)(=O)C1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C15H15NO8S/c17-14(3-10-1-2-25(20,21)8-10)23-7-12-5-13(16(18)19)4-11-6-22-9-24-15(11)12/h1-2,4-5,10H,3,6-9H2
InChIKeyLUYUIUIDNXRSNJ-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.45
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 46642028) has the molecular formula C15H15NO8S and a molecular weight of 369.35 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID46642028
Molecular FormulaC15H15NO8S
Molecular Weight369.35 g/mol
Exact Mass369.05
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESO=C(CC1C=CS(=O)(=O)C1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C15H15NO8S/c17-14(3-10-1-2-25(20,21)8-10)23-7-12-5-13(16(18)19)4-11-6-22-9-24-15(11)12/h1-2,4-5,10H,3,6-9H2
InChIKeyLUYUIUIDNXRSNJ-UHFFFAOYSA-N
XLogP1.45
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065873
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932782
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 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064
(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 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 46642028) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is O=C(CC1C=CS(=O)(=O)C1)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is LUYUIUIDNXRSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO8S/c17-14(3-10-1-2-25(20,21)8-10)23-7-12-5-13(16(18)19)4-11-6-22-9-24-15(11)12/h1-2,4-5,10H,3,6-9H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 369.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 46642028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).