(5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde

C11H11NO2 — CID 101057450

IUPAC(5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde
SMILESC[C@@H]1ONC(c2ccccc2)=C1C=O
InChIInChI=1S/C11H11NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-8,12H,1H3/t8-/m0/s1
InChIKeyMJGLDCJELFMAFQ-QMMMGPOBSA-N
MW189.21 g/mol
LogP1.52
Rot. Bonds2

About (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde

(5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde (PubChem CID 101057450) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name(5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde
PubChem CID101057450
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name(5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde
SMILESC[C@@H]1ONC(c2ccccc2)=C1C=O
InChIInChI=1S/C11H11NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-8,12H,1H3/t8-/m0/s1
InChIKeyMJGLDCJELFMAFQ-QMMMGPOBSA-N
XLogP1.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.52
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

3-Phenyl-4-methyl-5-hydroxy-isoxazole
CID 576162
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
3-(4-fluorophenyl)-2,5-dimethyl-5H-1,2-oxazole-4-carboxamide
CID 67636293
3-[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
CID 90798483
4-(2-methylpropanoyl)-3-phenyl-2H-1,2-oxazol-5-one
CID 101486539
Methyl 5-hydroxy-3-phenyl-1,2-oxazole-4-carboxylate
CID 13099037
4-acetyl-3-phenyl-2H-1,2-oxazol-5-one
CID 14955907
5-oxo-3-phenyl-2H-1,2-oxazole-4-carbaldehyde
CID 22096039
2-[(5R)-3-phenyl-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 90719251
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetic acid
CID 91047083
Methyl 5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 91272886

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde?
The IUPAC name of (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde (CID 101057450) is (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde is C[C@@H]1ONC(c2ccccc2)=C1C=O.
What is the InChIKey of (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde?
The InChIKey is MJGLDCJELFMAFQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-8,12H,1H3/t8-/m0/s1.
What are the key properties of (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde?
(5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde has a molecular weight of 189.21 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-phenyl-2,5-dihydro-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 101057450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).