(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone

C16H13NO4 — CID 132961714

IUPAC(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILESCc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO4/c1-10-2-4-11(5-3-10)14(18)16-15(21-16)12-6-8-13(9-7-12)17(19)20/h2-9,15-16H,1H3/t15-,16-/m1/s1
InChIKeyZZCITOUQJFLYAN-HZPDHXFCSA-N
MW283.28 g/mol
LogP3.23
Rot. Bonds4

About (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone

(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone (PubChem CID 132961714) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
PubChem CID132961714
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
SMILESCc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO4/c1-10-2-4-11(5-3-10)14(18)16-15(21-16)12-6-8-13(9-7-12)17(19)20/h2-9,15-16H,1H3/t15-,16-/m1/s1
InChIKeyZZCITOUQJFLYAN-HZPDHXFCSA-N
XLogP3.23
TPSA72.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.23
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The IUPAC name of (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone (CID 132961714) is (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone is Cc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
The InChIKey is ZZCITOUQJFLYAN-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10-2-4-11(5-3-10)14(18)16-15(21-16)12-6-8-13(9-7-12)17(19)20/h2-9,15-16H,1H3/t15-,16-/m1/s1.
What are the key properties of (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone?
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone has a molecular weight of 283.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 132961714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).