oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate

C12H11F2NO5 — CID 104700556

IUPACoxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
SMILESO=C(OCC1CCOC1)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11F2NO5/c13-9-4-11(15(17)18)10(14)3-8(9)12(16)20-6-7-1-2-19-5-7/h3-4,7H,1-2,5-6H2
InChIKeyAATLBDAWZCQHRX-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.07
Rot. Bonds4

About oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate

oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate (PubChem CID 104700556) has the molecular formula C12H11F2NO5 and a molecular weight of 287.22 g/mol. Its IUPAC name is oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
PubChem CID104700556
Molecular FormulaC12H11F2NO5
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Nameoxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
SMILESO=C(OCC1CCOC1)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11F2NO5/c13-9-4-11(15(17)18)10(14)3-8(9)12(16)20-6-7-1-2-19-5-7/h3-4,7H,1-2,5-6H2
InChIKeyAATLBDAWZCQHRX-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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-3-ylmethyl 2,5-difluoro-3-nitrobenzoate
CID 107123614
oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61316191
oxolan-3-ylmethyl 2,3-difluorobenzoate
CID 62865708
2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
CID 113246585
2,5-difluoro-4-nitro-N-(oxolan-3-yl)benzamide
CID 113322132
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 65373752
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543566
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
CID 61237488
5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61313828

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate?
The IUPAC name of oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate (CID 104700556) is oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate?
The canonical SMILES for oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate is O=C(OCC1CCOC1)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate?
The InChIKey is AATLBDAWZCQHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO5/c13-9-4-11(15(17)18)10(14)3-8(9)12(16)20-6-7-1-2-19-5-7/h3-4,7H,1-2,5-6H2.
What are the key properties of oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate?
oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate has a molecular weight of 287.22 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate is sourced from PubChem (CID 104700556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).