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

C12H11F2NO5 — CID 107123614

IUPACoxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate
SMILESO=C(OCC1CCOC1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2NO5/c13-8-3-9(11(14)10(4-8)15(17)18)12(16)20-6-7-1-2-19-5-7/h3-4,7H,1-2,5-6H2
InChIKeyMSIMIOBEISNDGW-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.07
Rot. Bonds4

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

oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate (PubChem CID 107123614) has the molecular formula C12H11F2NO5 and a molecular weight of 287.22 g/mol. Its IUPAC name is oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate
PubChem CID107123614
Molecular FormulaC12H11F2NO5
Molecular Weight287.22 g/mol
Exact Mass287.06
IUPAC Nameoxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate
SMILESO=C(OCC1CCOC1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2NO5/c13-8-3-9(11(14)10(4-8)15(17)18)12(16)20-6-7-1-2-19-5-7/h3-4,7H,1-2,5-6H2
InChIKeyMSIMIOBEISNDGW-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-4-nitrobenzoate
CID 104700556
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
CID 107123604
oxolan-3-ylmethyl 2,3-difluorobenzoate
CID 62865708
oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61316191
cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
benzyl 2,5-difluoro-3-nitrobenzoate
CID 107123592
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543566
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 65373752
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
CID 61237488

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate?
The IUPAC name of oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate (CID 107123614) is oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate?
The canonical SMILES for oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate is O=C(OCC1CCOC1)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate?
The InChIKey is MSIMIOBEISNDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO5/c13-8-3-9(11(14)10(4-8)15(17)18)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-3-nitrobenzoate?
oxolan-3-ylmethyl 2,5-difluoro-3-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-3-nitrobenzoate is sourced from PubChem (CID 107123614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).