8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine

C15H11BrClNO5 — CID 112828386

IUPAC8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(COc3cc(Br)ccc3Cl)c1)OCOC2
InChIInChI=1S/C15H11BrClNO5/c16-11-1-2-13(17)14(5-11)22-7-10-4-12(18(19)20)3-9-6-21-8-23-15(9)10/h1-5H,6-8H2
InChIKeyIPDONVXUYDNYEQ-UHFFFAOYSA-N
MW400.61 g/mol
LogP4.46
Rot. Bonds4

About 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine

8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine (PubChem CID 112828386) has the molecular formula C15H11BrClNO5 and a molecular weight of 400.61 g/mol. Its IUPAC name is 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
PubChem CID112828386
Molecular FormulaC15H11BrClNO5
Molecular Weight400.61 g/mol
Exact Mass398.95
IUPAC Name8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(COc3cc(Br)ccc3Cl)c1)OCOC2
InChIInChI=1S/C15H11BrClNO5/c16-11-1-2-13(17)14(5-11)22-7-10-4-12(18(19)20)3-9-6-21-8-23-15(9)10/h1-5H,6-8H2
InChIKeyIPDONVXUYDNYEQ-UHFFFAOYSA-N
XLogP4.46
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine
CID 7702215
8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7919197
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
CID 26511537
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 75672141
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 51547504
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107

Frequently Asked Questions

What is the IUPAC name of 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The IUPAC name of 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine (CID 112828386) is 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The canonical SMILES for 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine is O=[N+]([O-])c1cc2c(c(COc3cc(Br)ccc3Cl)c1)OCOC2.
What is the InChIKey of 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The InChIKey is IPDONVXUYDNYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO5/c16-11-1-2-13(17)14(5-11)22-7-10-4-12(18(19)20)3-9-6-21-8-23-15(9)10/h1-5H,6-8H2.
What are the key properties of 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine has a molecular weight of 400.61 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine is sourced from PubChem (CID 112828386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).