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

C11H9Br2N3O3 — CID 102589882

IUPAC5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc([C@@H](Br)[C@@H](Br)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9Br2N3O3/c1-6-10(16(17)18)11(19-15-6)9(13)8(12)7-4-2-3-5-14-7/h2-5,8-9H,1H3/t8-,9-/m0/s1
InChIKeyPYKXJMTYUCIMOT-IUCAKERBSA-N
MW391.02 g/mol
LogP3.86
Rot. Bonds4

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

5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 102589882) has the molecular formula C11H9Br2N3O3 and a molecular weight of 391.02 g/mol. Its IUPAC name is 5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID102589882
Molecular FormulaC11H9Br2N3O3
Molecular Weight391.02 g/mol
Exact Mass388.90
IUPAC Name5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc([C@@H](Br)[C@@H](Br)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9Br2N3O3/c1-6-10(16(17)18)11(19-15-6)9(13)8(12)7-4-2-3-5-14-7/h2-5,8-9H,1H3/t8-,9-/m0/s1
InChIKeyPYKXJMTYUCIMOT-IUCAKERBSA-N
XLogP3.86
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.02
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

5-[(1R,2S)-1,2-dibromo-2-(4-methylphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
CID 102589883
2-(1-nitropropan-2-yl)pyridine
CID 67238312
3-methyl-4-nitro-5-(3-nitropentan-2-yl)-1,2-oxazole
CID 174723659
2-(3-methyl-4-nitro-1,2-oxazol-5-yl)phenol
CID 135818846
2-[bromo(pyridin-2-yl)methyl]pyridine;dihydrobromide
CID 126689202
5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 121000664
3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole
CID 134942360
5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 71950414
N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 97213858
2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine
CID 80782253
2-[1-bromo-1-(2,5-dimethylphenyl)propan-2-yl]pyridine
CID 66454426
2-[1-bromo-1-(furan-2-yl)propan-2-yl]pyridine
CID 66452265

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole (CID 102589882) is 5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc([C@@H](Br)[C@@H](Br)c2ccccn2)c1[N+](=O)[O-].
What is the InChIKey of 5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is PYKXJMTYUCIMOT-IUCAKERBSA-N. The full InChI is InChI=1S/C11H9Br2N3O3/c1-6-10(16(17)18)11(19-15-6)9(13)8(12)7-4-2-3-5-14-7/h2-5,8-9H,1H3/t8-,9-/m0/s1.
What are the key properties of 5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole?
5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 391.02 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-1,2-dibromo-2-pyridin-2-ylethyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 102589882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).