3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde

C11H9NO3 — CID 84721536

IUPAC3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
SMILESCc1c(-c2cccc(C=O)c2)[nH]oc1=O
InChIInChI=1S/C11H9NO3/c1-7-10(12-15-11(7)14)9-4-2-3-8(5-9)6-13/h2-6,12H,1H3
InChIKeyCYLRAWIJZICTBK-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.76
Rot. Bonds2

About 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde

3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde (PubChem CID 84721536) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
PubChem CID84721536
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
SMILESCc1c(-c2cccc(C=O)c2)[nH]oc1=O
InChIInChI=1S/C11H9NO3/c1-7-10(12-15-11(7)14)9-4-2-3-8(5-9)6-13/h2-6,12H,1H3
InChIKeyCYLRAWIJZICTBK-UHFFFAOYSA-N
XLogP1.76
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.76
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

Allyloxyl 3-methylbenzamide
CID 129680824
3-(Methoxyaminocarbonyl)benzaldehyde
CID 11571890
3-formyl-N-prop-2-enoxybenzamide
CID 11672903
Tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 57155270
3-ethenyl-N-prop-2-enoxybenzamide
CID 58710131
N-ethoxy-3-methylbenzamide
CID 60717047
Benzamido 5-methylhexa-2,4-dienoate
CID 87699904
2-[3-(2,5-Dihydro-1,2-oxazol-3-yl)benzoyl]cyclohex-2-en-1-one
CID 91200451
1-(methoxyamino)-3H-indene-5-carbaldehyde
CID 91391618
3-(1-Aminoethenyl)benzaldehyde
CID 132251016
N-hydroxy-3-(3-oxoprop-1-enyl)benzamide
CID 154380557
N-aminooxy-3-formylbenzamide
CID 166696896

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde?
The IUPAC name of 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde (CID 84721536) is 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde.
What is the SMILES notation for 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde?
The canonical SMILES for 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde is Cc1c(-c2cccc(C=O)c2)[nH]oc1=O.
What is the InChIKey of 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde?
The InChIKey is CYLRAWIJZICTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7-10(12-15-11(7)14)9-4-2-3-8(5-9)6-13/h2-6,12H,1H3.
What are the key properties of 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde?
3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde has a molecular weight of 203.20 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde is sourced from PubChem (CID 84721536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).