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

C17H12Cl3NO7 — CID 16529679

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C17H12Cl3NO7/c18-12-3-14(20)15(4-13(12)19)26-7-16(22)27-6-10-2-11(21(23)24)1-9-5-25-8-28-17(9)10/h1-4H,5-8H2
InChIKeyQIWQFCCMBGWVRP-UHFFFAOYSA-N
MW448.64 g/mol
LogP4.54
Rot. Bonds6

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 16529679) has the molecular formula C17H12Cl3NO7 and a molecular weight of 448.64 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID16529679
Molecular FormulaC17H12Cl3NO7
Molecular Weight448.64 g/mol
Exact Mass446.97
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C17H12Cl3NO7/c18-12-3-14(20)15(4-13(12)19)26-7-16(22)27-6-10-2-11(21(23)24)1-9-5-25-8-28-17(9)10/h1-4H,5-8H2
InChIKeyQIWQFCCMBGWVRP-UHFFFAOYSA-N
XLogP4.54
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(3-acetylphenoxy)acetate
CID 8526183
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
(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-[(4-chlorobenzoyl)amino]acetate
CID 7878480
(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 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 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534481
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate (CID 16529679) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate is O=C(COc1cc(Cl)c(Cl)cc1Cl)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is QIWQFCCMBGWVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO7/c18-12-3-14(20)15(4-13(12)19)26-7-16(22)27-6-10-2-11(21(23)24)1-9-5-25-8-28-17(9)10/h1-4H,5-8H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 448.64 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 16529679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).