3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde

C12H11NO3 — CID 54091342

IUPAC3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde
SMILESO=CC1=C(c2ccccc2C2NCCO2)O1
InChIInChI=1S/C12H11NO3/c14-7-10-11(16-10)8-3-1-2-4-9(8)12-13-5-6-15-12/h1-4,7,12-13H,5-6H2
InChIKeyPJJVMSNHBLYDRA-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.20
Rot. Bonds3

About 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde

3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde (PubChem CID 54091342) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde.

Molecular Properties

Compound Name3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde
PubChem CID54091342
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde
SMILESO=CC1=C(c2ccccc2C2NCCO2)O1
InChIInChI=1S/C12H11NO3/c14-7-10-11(16-10)8-3-1-2-4-9(8)12-13-5-6-15-12/h1-4,7,12-13H,5-6H2
InChIKeyPJJVMSNHBLYDRA-UHFFFAOYSA-N
XLogP1.20
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.20
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

2-Phenyl-1,3-oxazolidin-4-one
CID 12391478
spiro[1,3-oxazolidine-2,1'-2H-naphthalene]-4-one
CID 123743349
2-[2-(Aminomethyl)phenyl]-1,3-oxazolidin-4-one
CID 18669395
2-(Aminomethyl)-2-phenyl-1,3-oxazolidin-4-one
CID 21622170
2-[2-(Aminomethyl)-6-ethenylphenyl]-1,3-oxazolidin-4-one
CID 22154367
2-[2-(1,3-Oxazolidin-2-yl)phenyl]-1,3-oxazolidine
CID 22924918
(2R)-2-phenyl-1,3-oxazolidin-4-one
CID 55265776
[3-[2-(1,3-Oxazolidin-2-yl)phenyl]oxiran-2-ylidene]methanone
CID 57034026
2-Phenyl-1,3-oxazolidine-5-carboxamide
CID 69137388
2-(2-Methylphenyl)-1,3-oxazolidine
CID 70072793
2-(2-Ethenylphenyl)-1,3-oxazolidin-4-one
CID 70358373
(2S)-2-phenyl-1,3-oxazolidin-4-one
CID 121333258

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde?
The IUPAC name of 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde (CID 54091342) is 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde.
What is the SMILES notation for 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde?
The canonical SMILES for 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde is O=CC1=C(c2ccccc2C2NCCO2)O1.
What is the InChIKey of 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde?
The InChIKey is PJJVMSNHBLYDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-7-10-11(16-10)8-3-1-2-4-9(8)12-13-5-6-15-12/h1-4,7,12-13H,5-6H2.
What are the key properties of 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde?
3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde has a molecular weight of 217.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-oxazolidin-2-yl)phenyl]oxirene-2-carbaldehyde is sourced from PubChem (CID 54091342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).