2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde

C12H11NO3 — CID 143798297

IUPAC2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde
SMILESCC1=NO[C@H](C(=O)c2ccccc2C=O)C1
InChIInChI=1S/C12H11NO3/c1-8-6-11(16-13-8)12(15)10-5-3-2-4-9(10)7-14/h2-5,7,11H,6H2,1H3/t11-/m0/s1
InChIKeyKUZQRQHXLFPOKV-NSHDSACASA-N
MW217.22 g/mol
LogP1.85
Rot. Bonds3

About 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde

2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde (PubChem CID 143798297) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde.

Molecular Properties

Compound Name2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde
PubChem CID143798297
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde
SMILESCC1=NO[C@H](C(=O)c2ccccc2C=O)C1
InChIInChI=1S/C12H11NO3/c1-8-6-11(16-13-8)12(15)10-5-3-2-4-9(10)7-14/h2-5,7,11H,6H2,1H3/t11-/m0/s1
InChIKeyKUZQRQHXLFPOKV-NSHDSACASA-N
XLogP1.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde?
The IUPAC name of 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde (CID 143798297) is 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde.
What is the SMILES notation for 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde?
The canonical SMILES for 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde is CC1=NO[C@H](C(=O)c2ccccc2C=O)C1.
What is the InChIKey of 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde?
The InChIKey is KUZQRQHXLFPOKV-NSHDSACASA-N. The full InChI is InChI=1S/C12H11NO3/c1-8-6-11(16-13-8)12(15)10-5-3-2-4-9(10)7-14/h2-5,7,11H,6H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde?
2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde has a molecular weight of 217.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]benzaldehyde is sourced from PubChem (CID 143798297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).