[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate

C12H10F3NO5 — CID 96519556

IUPAC[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate
SMILESO=C(O[C@@H]1CCOC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3NO5/c13-12(14,15)7-1-2-9(10(5-7)16(18)19)11(17)21-8-3-4-20-6-8/h1-2,5,8H,3-4,6H2/t8-/m1/s1
InChIKeyXQWXJSXCCQBBBI-MRVPVSSYSA-N
MW305.21 g/mol
LogP2.56
Rot. Bonds3

About [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate

[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate (PubChem CID 96519556) has the molecular formula C12H10F3NO5 and a molecular weight of 305.21 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate
PubChem CID96519556
Molecular FormulaC12H10F3NO5
Molecular Weight305.21 g/mol
Exact Mass305.05
IUPAC Name[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate
SMILESO=C(O[C@@H]1CCOC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3NO5/c13-12(14,15)7-1-2-9(10(5-7)16(18)19)11(17)21-8-3-4-20-6-8/h1-2,5,8H,3-4,6H2/t8-/m1/s1
InChIKeyXQWXJSXCCQBBBI-MRVPVSSYSA-N
XLogP2.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.56
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

[(3S)-oxolan-3-yl] 4-bromo-2-nitrobenzoate
CID 96565280
oxan-4-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 154171244
CID 175469139
CID 175469139
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
oxolan-3-yl 2-chloro-5-nitropyridine-3-carboxylate
CID 114047981
oxolan-3-yl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 86897204
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide
CID 96526257
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
CID 160721887
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate?
The IUPAC name of [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate (CID 96519556) is [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate?
The canonical SMILES for [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate is O=C(O[C@@H]1CCOC1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate?
The InChIKey is XQWXJSXCCQBBBI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H10F3NO5/c13-12(14,15)7-1-2-9(10(5-7)16(18)19)11(17)21-8-3-4-20-6-8/h1-2,5,8H,3-4,6H2/t8-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate?
[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate has a molecular weight of 305.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 96519556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).