[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone

C17H15NO4 — CID 11779363

IUPAC[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1CCO[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO4/c19-16(12-4-2-1-3-5-12)15-10-11-22-17(15)13-6-8-14(9-7-13)18(20)21/h1-9,15,17H,10-11H2/t15-,17+/m0/s1
InChIKeyCSEJXVJVKKGJSP-DOTOQJQBSA-N
MW297.31 g/mol
LogP3.56
Rot. Bonds4

About [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone

[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone (PubChem CID 11779363) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
PubChem CID11779363
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1CCO[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO4/c19-16(12-4-2-1-3-5-12)15-10-11-22-17(15)13-6-8-14(9-7-13)18(20)21/h1-9,15,17H,10-11H2/t15-,17+/m0/s1
InChIKeyCSEJXVJVKKGJSP-DOTOQJQBSA-N
XLogP3.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

phenyl-(2-phenyloxolan-3-yl)methanone
CID 73097073
[(2R,3R)-2-(4-chlorophenyl)oxolan-3-yl]-phenylmethanone
CID 10266040
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
(1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran
CID 102193376
2-(4-cyclopropylphenyl)oxolane-3-carboxylic acid
CID 79978253
2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid
CID 79367934
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11484926

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone (CID 11779363) is [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1CCO[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone?
The InChIKey is CSEJXVJVKKGJSP-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H15NO4/c19-16(12-4-2-1-3-5-12)15-10-11-22-17(15)13-6-8-14(9-7-13)18(20)21/h1-9,15,17H,10-11H2/t15-,17+/m0/s1.
What are the key properties of [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone?
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone has a molecular weight of 297.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone is sourced from PubChem (CID 11779363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).