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

C19H17NO8 — CID 8526183

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C19H17NO8/c1-12(21)13-3-2-4-17(7-13)26-10-18(22)27-9-15-6-16(20(23)24)5-14-8-25-11-28-19(14)15/h2-7H,8-11H2,1H3
InChIKeyBIFYPNCGSKTAAO-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.79
Rot. Bonds7

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate (PubChem CID 8526183) has the molecular formula C19H17NO8 and a molecular weight of 387.34 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate
PubChem CID8526183
Molecular FormulaC19H17NO8
Molecular Weight387.34 g/mol
Exact Mass387.10
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C19H17NO8/c1-12(21)13-3-2-4-17(7-13)26-10-18(22)27-9-15-6-16(20(23)24)5-14-8-25-11-28-19(14)15/h2-7H,8-11H2,1H3
InChIKeyBIFYPNCGSKTAAO-UHFFFAOYSA-N
XLogP2.79
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.79
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-(3-methylphenoxy)acetate
CID 8910292
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534481
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
(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 3-phenylsulfanylpropanoate
CID 2583347
(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
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-[(4-chlorobenzoyl)amino]acetate
CID 7878480

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate (CID 8526183) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate is CC(=O)c1cccc(OCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate?
The InChIKey is BIFYPNCGSKTAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO8/c1-12(21)13-3-2-4-17(7-13)26-10-18(22)27-9-15-6-16(20(23)24)5-14-8-25-11-28-19(14)15/h2-7H,8-11H2,1H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate has a molecular weight of 387.34 g/mol, XLogP of 2.79, 7 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-(3-acetylphenoxy)acetate is sourced from PubChem (CID 8526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).