3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole

C5H3Cl3N2O3 — CID 172907540

IUPAC3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole
SMILESCc1noc(C(Cl)(Cl)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C5H3Cl3N2O3/c1-2-3(10(11)12)4(13-9-2)5(6,7)8/h1H3
InChIKeySSZZIOJNFFPTHW-UHFFFAOYSA-N
MW245.45 g/mol
LogP2.72
Rot. Bonds1

About 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole

3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole (PubChem CID 172907540) has the molecular formula C5H3Cl3N2O3 and a molecular weight of 245.45 g/mol. Its IUPAC name is 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole
PubChem CID172907540
Molecular FormulaC5H3Cl3N2O3
Molecular Weight245.45 g/mol
Exact Mass243.92
IUPAC Name3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole
SMILESCc1noc(C(Cl)(Cl)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C5H3Cl3N2O3/c1-2-3(10(11)12)4(13-9-2)5(6,7)8/h1H3
InChIKeySSZZIOJNFFPTHW-UHFFFAOYSA-N
XLogP2.72
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.45
LogP ≤ 52.72
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 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole?
The IUPAC name of 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole (CID 172907540) is 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole?
The canonical SMILES for 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole is Cc1noc(C(Cl)(Cl)Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole?
The InChIKey is SSZZIOJNFFPTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl3N2O3/c1-2-3(10(11)12)4(13-9-2)5(6,7)8/h1H3.
What are the key properties of 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole?
3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole has a molecular weight of 245.45 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-5-(trichloromethyl)-1,2-oxazole is sourced from PubChem (CID 172907540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).