5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde

C10H7NO3 — CID 22096039

IUPAC5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde
SMILESC1=CC=C(C=C1)C2=C(C(=O)ON2)C=O
InChIInChI=1S/C10H7NO3/c12-6-8-9(11-14-10(8)13)7-4-2-1-3-5-7/h1-6,11H
InChIKeyLDCRRMUUIZEEDF-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.60
Rot. Bonds2

About 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde

5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde (PubChem CID 22096039) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde
PubChem CID22096039
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde
SMILESC1=CC=C(C=C1)C2=C(C(=O)ON2)C=O
InChIInChI=1S/C10H7NO3/c12-6-8-9(11-14-10(8)13)7-4-2-1-3-5-7/h1-6,11H
InChIKeyLDCRRMUUIZEEDF-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity290

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-Phenyl-4-methyl-5-hydroxy-isoxazole
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isoxazol-5(2H)-one, 4-bromo-3-phenyl-
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Ethyl 5-oxo-3-phenyl-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 13809574
4-Isoxazolecarboxaldehyde, 2,5-dihydro-2-methyl-5-oxo-3-phenyl-
CID 92555
Diethyl [amino(phenyl)methylidene]propanedioate
CID 11010805
5(2H)-Isoxazolone, 4-chloro-3-phenyl-
CID 11435518
3-(4-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359316
3-phenyl-4-[(E)-3-phenylprop-2-enyl]-2H-1,2-oxazol-5-one
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CID 101486539

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde (CID 22096039) is 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde is C1=CC=C(C=C1)C2=C(C(=O)ON2)C=O.
What is the InChIKey of 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde?
The InChIKey is LDCRRMUUIZEEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c12-6-8-9(11-14-10(8)13)7-4-2-1-3-5-7/h1-6,11H.
What are the key properties of 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde?
5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde has a molecular weight of 189.17 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 22096039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).