formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole

C12H13NO3 — CID 176993673

IUPACformic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole
SMILESCc1cccc(-c2cc(C)no2)c1.O=CO
InChIInChI=1S/C11H11NO.CH2O2/c1-8-4-3-5-10(6-8)11-7-9(2)12-13-11;2-1-3/h3-7H,1-2H3;1H,(H,2,3)
InChIKeyJSQOMUVCGLSXEH-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.66
Rot. Bonds1

About formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole

formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole (PubChem CID 176993673) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole.

Molecular Properties

Compound Nameformic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole
PubChem CID176993673
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameformic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole
SMILESCc1cccc(-c2cc(C)no2)c1.O=CO
InChIInChI=1S/C11H11NO.CH2O2/c1-8-4-3-5-10(6-8)11-7-9(2)12-13-11;2-1-3/h3-7H,1-2H3;1H,(H,2,3)
InChIKeyJSQOMUVCGLSXEH-UHFFFAOYSA-N
XLogP2.66
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylphenyl)-3-pyridin-3-yl-1,2-oxazole
CID 44546226
3-(3-methyl-1,2-oxazol-5-yl)benzenesulfinate
CID 68532837
formic acid;1,3-xylene;hydrochloride
CID 143757587
5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole
CID 143797490
N,N-dicyclohexyl-5-(3-methylphenyl)-1,2-oxazole-3-carboxamide
CID 57339499
5-(3-methylphenyl)-N-pentan-2-yl-1,2-oxazole-3-carboxamide
CID 46087302
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[5-(3-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 92757207
3-methyl-5-(2-phenylphenyl)-1,2-oxazole
CID 123870011
2,6-bis(3-methylphenyl)pyran-4-one
CID 73055523
(1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 68910626
2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 20936139
5-(2,5-dimethylphenyl)-3-methyl-1,2-oxazole
CID 116868891

Frequently Asked Questions

What is the IUPAC name of formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole?
The IUPAC name of formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole (CID 176993673) is formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole.
What is the SMILES notation for formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole?
The canonical SMILES for formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole is Cc1cccc(-c2cc(C)no2)c1.O=CO.
What is the InChIKey of formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole?
The InChIKey is JSQOMUVCGLSXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.CH2O2/c1-8-4-3-5-10(6-8)11-7-9(2)12-13-11;2-1-3/h3-7H,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole?
formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole has a molecular weight of 219.24 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole is sourced from PubChem (CID 176993673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).