oxan-4-yl 2,6-difluoro-3-nitrobenzoate

C12H11F2NO5 — CID 107123586

IUPACoxan-4-yl 2,6-difluoro-3-nitrobenzoate
SMILESO=C(OC1CCOCC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2NO5/c13-8-1-2-9(15(17)18)11(14)10(8)12(16)20-7-3-5-19-6-4-7/h1-2,7H,3-6H2
InChIKeyIOXVUKUECWGZTQ-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.21
Rot. Bonds3

About oxan-4-yl 2,6-difluoro-3-nitrobenzoate

oxan-4-yl 2,6-difluoro-3-nitrobenzoate (PubChem CID 107123586) has the molecular formula C12H11F2NO5 and a molecular weight of 287.22 g/mol. Its IUPAC name is oxan-4-yl 2,6-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Nameoxan-4-yl 2,6-difluoro-3-nitrobenzoate
PubChem CID107123586
Molecular FormulaC12H11F2NO5
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Nameoxan-4-yl 2,6-difluoro-3-nitrobenzoate
SMILESO=C(OC1CCOCC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2NO5/c13-8-1-2-9(15(17)18)11(14)10(8)12(16)20-7-3-5-19-6-4-7/h1-2,7H,3-6H2
InChIKeyIOXVUKUECWGZTQ-UHFFFAOYSA-N
XLogP2.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.21
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

(4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate
CID 107123598
oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate
CID 103741476
(2,6-difluoro-3-nitrophenyl)-morpholin-4-ylmethanone
CID 2781778
2,6-difluoro-3-nitro-N-(oxolan-3-yl)benzamide
CID 113322130
2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide
CID 103740066
2,6-difluoro-3-nitrobenzamide
CID 2780101
oxan-4-yl 2-chloro-3-nitrobenzoate
CID 112580718
oxolan-3-yl 2,6-difluoro-3-sulfamoylbenzoate
CID 65380294
oxolan-3-yl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65376083
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2,6-difluoro-3-nitrobenzoate?
The IUPAC name of oxan-4-yl 2,6-difluoro-3-nitrobenzoate (CID 107123586) is oxan-4-yl 2,6-difluoro-3-nitrobenzoate.
What is the SMILES notation for oxan-4-yl 2,6-difluoro-3-nitrobenzoate?
The canonical SMILES for oxan-4-yl 2,6-difluoro-3-nitrobenzoate is O=C(OC1CCOCC1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of oxan-4-yl 2,6-difluoro-3-nitrobenzoate?
The InChIKey is IOXVUKUECWGZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO5/c13-8-1-2-9(15(17)18)11(14)10(8)12(16)20-7-3-5-19-6-4-7/h1-2,7H,3-6H2.
What are the key properties of oxan-4-yl 2,6-difluoro-3-nitrobenzoate?
oxan-4-yl 2,6-difluoro-3-nitrobenzoate has a molecular weight of 287.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2,6-difluoro-3-nitrobenzoate is sourced from PubChem (CID 107123586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).