8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine

C15H12FNO5 — CID 7894305

IUPAC8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(COc3ccc(F)cc3)c1)OCOC2
InChIInChI=1S/C15H12FNO5/c16-12-1-3-14(4-2-12)21-8-11-6-13(17(18)19)5-10-7-20-9-22-15(10)11/h1-6H,7-9H2
InChIKeyMCZYBIFQUKRHOP-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.18
Rot. Bonds4

About 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine

8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine (PubChem CID 7894305) has the molecular formula C15H12FNO5 and a molecular weight of 305.26 g/mol. Its IUPAC name is 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
PubChem CID7894305
Molecular FormulaC15H12FNO5
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(COc3ccc(F)cc3)c1)OCOC2
InChIInChI=1S/C15H12FNO5/c16-12-1-3-14(4-2-12)21-8-11-6-13(17(18)19)5-10-7-20-9-22-15(10)11/h1-6H,7-9H2
InChIKeyMCZYBIFQUKRHOP-UHFFFAOYSA-N
XLogP3.18
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.18
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-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one
CID 7700625
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
(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 (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613465
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The IUPAC name of 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine (CID 7894305) is 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The canonical SMILES for 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine is O=[N+]([O-])c1cc2c(c(COc3ccc(F)cc3)c1)OCOC2.
What is the InChIKey of 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The InChIKey is MCZYBIFQUKRHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5/c16-12-1-3-14(4-2-12)21-8-11-6-13(17(18)19)5-10-7-20-9-22-15(10)11/h1-6H,7-9H2.
What are the key properties of 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine has a molecular weight of 305.26 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine is sourced from PubChem (CID 7894305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).