oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate

C12H11F2NO5 — CID 103741476

IUPACoxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate
SMILESO=C(OCC1CCCO1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2NO5/c13-8-3-4-9(15(17)18)11(14)10(8)12(16)20-6-7-2-1-5-19-7/h3-4,7H,1-2,5-6H2
InChIKeyRZZLVDDSJSVNPP-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.21
Rot. Bonds4

About oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate

oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate (PubChem CID 103741476) has the molecular formula C12H11F2NO5 and a molecular weight of 287.22 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate
PubChem CID103741476
Molecular FormulaC12H11F2NO5
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Nameoxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate
SMILESO=C(OCC1CCCO1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2NO5/c13-8-3-4-9(15(17)18)11(14)10(8)12(16)20-6-7-2-1-5-19-7/h3-4,7H,1-2,5-6H2
InChIKeyRZZLVDDSJSVNPP-UHFFFAOYSA-N
XLogP2.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
2,6-difluoro-3-nitro-N-(oxan-2-ylmethyl)benzamide
CID 103740630
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
oxan-4-yl 2,6-difluoro-3-nitrobenzoate
CID 107123586
oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
CID 107018460
2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline
CID 62533651
(4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate
CID 107123598
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
(2,6-difluoro-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 103740582
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate?
The IUPAC name of oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate (CID 103741476) is oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate?
The canonical SMILES for oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate is O=C(OCC1CCCO1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate?
The InChIKey is RZZLVDDSJSVNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO5/c13-8-3-4-9(15(17)18)11(14)10(8)12(16)20-6-7-2-1-5-19-7/h3-4,7H,1-2,5-6H2.
What are the key properties of oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate?
oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate has a molecular weight of 287.22 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate is sourced from PubChem (CID 103741476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).