3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal

C12H13NO2 — CID 91344002

IUPAC3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal
SMILESO=CCCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C12H13NO2/c14-8-4-7-11-9-12(13-15-11)10-5-2-1-3-6-10/h1-3,5-6,8-9,11,13H,4,7H2
InChIKeyPAWQWGJWHPUWCV-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.91
Rot. Bonds4

About 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal

3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal (PubChem CID 91344002) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal.

Molecular Properties

Compound Name3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal
PubChem CID91344002
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal
SMILESO=CCCC1C=C(c2ccccc2)NO1
InChIInChI=1S/C12H13NO2/c14-8-4-7-11-9-12(13-15-11)10-5-2-1-3-6-10/h1-3,5-6,8-9,11,13H,4,7H2
InChIKeyPAWQWGJWHPUWCV-UHFFFAOYSA-N
XLogP1.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.91
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-[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
CID 90798483
4-[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
CID 91437897
3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazole
CID 91587883
3-Phenyl-2,5-dihydro-1,2-oxazole
CID 14642163
5-Butyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57079399
5-Ethenyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57123992
(E)-6-nitro-6-phenylhex-5-enal
CID 58434587
6-Nitro-6-phenylhex-5-enal
CID 76552940
2-[(5R)-3-phenyl-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 90719251
3-[3-(3-Nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]propanal
CID 90779404
4-[3-(2-Phenylethenyl)-2,5-dihydro-1,2-oxazol-5-yl]butanal
CID 90814743
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetic acid
CID 91047083

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal?
The IUPAC name of 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal (CID 91344002) is 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal.
What is the SMILES notation for 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal?
The canonical SMILES for 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal is O=CCCC1C=C(c2ccccc2)NO1.
What is the InChIKey of 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal?
The InChIKey is PAWQWGJWHPUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-8-4-7-11-9-12(13-15-11)10-5-2-1-3-6-10/h1-3,5-6,8-9,11,13H,4,7H2.
What are the key properties of 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal?
3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal has a molecular weight of 203.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)propanal is sourced from PubChem (CID 91344002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).