5-(4-methylphenyl)-1,2-oxazole;oxalic acid

C12H11NO5 — CID 19013351

IUPAC5-(4-methylphenyl)-1,2-oxazole;oxalic acid
SMILESCc1ccc(-c2ccno2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C10H9NO.C2H2O4/c1-8-2-4-9(5-3-8)10-6-7-11-12-10;3-1(4)2(5)6/h2-7H,1H3;(H,3,4)(H,5,6)
InChIKeyYHLCXFBVCVEQCZ-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.81
Rot. Bonds1

About 5-(4-methylphenyl)-1,2-oxazole;oxalic acid

5-(4-methylphenyl)-1,2-oxazole;oxalic acid (PubChem CID 19013351) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1,2-oxazole;oxalic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-1,2-oxazole;oxalic acid
PubChem CID19013351
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name5-(4-methylphenyl)-1,2-oxazole;oxalic acid
SMILESCc1ccc(-c2ccno2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C10H9NO.C2H2O4/c1-8-2-4-9(5-3-8)10-6-7-11-12-10;3-1(4)2(5)6/h2-7H,1H3;(H,3,4)(H,5,6)
InChIKeyYHLCXFBVCVEQCZ-UHFFFAOYSA-N
XLogP1.81
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Isoxazole, 5-phenyl-
CID 136800
5-(P-Tolyl)isoxazole
CID 270015
5-(4-Fluorophenyl)isoxazole
CID 2774719
(4-Phenylisoxazol-5-YL)methanol
CID 145957538
3-Benzyl-1,2-oxazole-5-carboxylic acid
CID 313859
5-Phenylisoxazole-4-carboxylic acid
CID 14787253
3-(4-Methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 19976908
5-(3,5-Difluorophenyl)-1,2-oxazole
CID 40427472
4-Methyl-5-phenylisoxazole
CID 569957
3-(3-Methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 29078564
Methyl 4-(1,2-oxazol-5-yl)benzoate
CID 44541917
2-(4-(1,2-Oxazol-5-yl)phenyl)propan-2-amine hydrochloride
CID 165670809

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1,2-oxazole;oxalic acid?
The IUPAC name of 5-(4-methylphenyl)-1,2-oxazole;oxalic acid (CID 19013351) is 5-(4-methylphenyl)-1,2-oxazole;oxalic acid.
What is the SMILES notation for 5-(4-methylphenyl)-1,2-oxazole;oxalic acid?
The canonical SMILES for 5-(4-methylphenyl)-1,2-oxazole;oxalic acid is Cc1ccc(-c2ccno2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 5-(4-methylphenyl)-1,2-oxazole;oxalic acid?
The InChIKey is YHLCXFBVCVEQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C2H2O4/c1-8-2-4-9(5-3-8)10-6-7-11-12-10;3-1(4)2(5)6/h2-7H,1H3;(H,3,4)(H,5,6).
What are the key properties of 5-(4-methylphenyl)-1,2-oxazole;oxalic acid?
5-(4-methylphenyl)-1,2-oxazole;oxalic acid has a molecular weight of 249.22 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1,2-oxazole;oxalic acid is sourced from PubChem (CID 19013351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).