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

C16H11F2NO6 — CID 2645620

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1c(F)cccc1F
InChIInChI=1S/C16H11F2NO6/c17-12-2-1-3-13(18)14(12)16(20)24-7-10-5-11(19(21)22)4-9-6-23-8-25-15(9)10/h1-5H,6-8H2
InChIKeyZGZWVNPIZMMQGA-UHFFFAOYSA-N
MW351.26 g/mol
LogP3.10
Rot. Bonds4

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate (PubChem CID 2645620) has the molecular formula C16H11F2NO6 and a molecular weight of 351.26 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
PubChem CID2645620
Molecular FormulaC16H11F2NO6
Molecular Weight351.26 g/mol
Exact Mass351.06
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1c(F)cccc1F
InChIInChI=1S/C16H11F2NO6/c17-12-2-1-3-13(18)14(12)16(20)24-7-10-5-11(19(21)22)4-9-6-23-8-25-15(9)10/h1-5H,6-8H2
InChIKeyZGZWVNPIZMMQGA-UHFFFAOYSA-N
XLogP3.10
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324466
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
CID 55445136
(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-ethyl-4-methylquinoline-3-carboxylate
CID 8536483
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate (CID 2645620) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1c(F)cccc1F.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate?
The InChIKey is ZGZWVNPIZMMQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO6/c17-12-2-1-3-13(18)14(12)16(20)24-7-10-5-11(19(21)22)4-9-6-23-8-25-15(9)10/h1-5H,6-8H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate has a molecular weight of 351.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate is sourced from PubChem (CID 2645620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).