(2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane

C12H11F2NO3 — CID 57424366

IUPAC(2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane
SMILESC=C1CO[C@H](c2cc(F)ccc2F)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C12H11F2NO3/c1-7-4-11(15(16)17)12(18-6-7)9-5-8(13)2-3-10(9)14/h2-3,5,11-12H,1,4,6H2/t11-,12+/m0/s1
InChIKeyVEHIHEPLGDQYLG-NWDGAFQWSA-N
MW255.22 g/mol
LogP2.63
Rot. Bonds2

About (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane

(2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane (PubChem CID 57424366) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane.

Molecular Properties

Compound Name(2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane
PubChem CID57424366
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name(2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane
SMILESC=C1CO[C@H](c2cc(F)ccc2F)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C12H11F2NO3/c1-7-4-11(15(16)17)12(18-6-7)9-5-8(13)2-3-10(9)14/h2-3,5,11-12H,1,4,6H2/t11-,12+/m0/s1
InChIKeyVEHIHEPLGDQYLG-NWDGAFQWSA-N
XLogP2.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane?
The IUPAC name of (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane (CID 57424366) is (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane.
What is the SMILES notation for (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane?
The canonical SMILES for (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane is C=C1CO[C@H](c2cc(F)ccc2F)[C@@H]([N+](=O)[O-])C1.
What is the InChIKey of (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane?
The InChIKey is VEHIHEPLGDQYLG-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-7-4-11(15(16)17)12(18-6-7)9-5-8(13)2-3-10(9)14/h2-3,5,11-12H,1,4,6H2/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane?
(2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane has a molecular weight of 255.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane is sourced from PubChem (CID 57424366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).