3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol

C10H10N2O4 — CID 5185606

IUPAC3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol
SMILESCC1=NOC(O)(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C10H10N2O4/c1-7-6-10(13,16-11-7)8-2-4-9(5-3-8)12(14)15/h2-5,13H,6H2,1H3
InChIKeyIBVCHBCBAIJXBF-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.54
Rot. Bonds2

About 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol

3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol (PubChem CID 5185606) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol
PubChem CID5185606
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol
SMILESCC1=NOC(O)(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C10H10N2O4/c1-7-6-10(13,16-11-7)8-2-4-9(5-3-8)12(14)15/h2-5,13H,6H2,1H3
InChIKeyIBVCHBCBAIJXBF-UHFFFAOYSA-N
XLogP1.54
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol (CID 5185606) is 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol is CC1=NOC(O)(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol?
The InChIKey is IBVCHBCBAIJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-7-6-10(13,16-11-7)8-2-4-9(5-3-8)12(14)15/h2-5,13H,6H2,1H3.
What are the key properties of 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol?
3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol has a molecular weight of 222.20 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 5185606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).