5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole

C13H12Br2N2O3 — CID 102589883

IUPAC5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1ccc([C@H](Br)[C@H](Br)c2onc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12Br2N2O3/c1-7-3-5-9(6-4-7)10(14)11(15)13-12(17(18)19)8(2)16-20-13/h3-6,10-11H,1-2H3/t10-,11-/m0/s1
InChIKeyHXQVLDWOMOEVAF-QWRGUYRKSA-N
MW404.06 g/mol
LogP4.77
Rot. Bonds4

About 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole

5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 102589883) has the molecular formula C13H12Br2N2O3 and a molecular weight of 404.06 g/mol. Its IUPAC name is 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID102589883
Molecular FormulaC13H12Br2N2O3
Molecular Weight404.06 g/mol
Exact Mass401.92
IUPAC Name5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1ccc([C@H](Br)[C@H](Br)c2onc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12Br2N2O3/c1-7-3-5-9(6-4-7)10(14)11(15)13-12(17(18)19)8(2)16-20-13/h3-6,10-11H,1-2H3/t10-,11-/m0/s1
InChIKeyHXQVLDWOMOEVAF-QWRGUYRKSA-N
XLogP4.77
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole (CID 102589883) is 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole is Cc1ccc([C@H](Br)[C@H](Br)c2onc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is HXQVLDWOMOEVAF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H12Br2N2O3/c1-7-3-5-9(6-4-7)10(14)11(15)13-12(17(18)19)8(2)16-20-13/h3-6,10-11H,1-2H3/t10-,11-/m0/s1.
What are the key properties of 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 404.06 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 102589883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).