6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde

C12H8F2N2O4 — CID 144673300

IUPAC6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@H]1COC(=O)N1c1noc2c(F)c(F)c(C=O)cc12
InChIInChI=1S/C12H8F2N2O4/c1-5-4-19-12(18)16(5)11-7-2-6(3-17)8(13)9(14)10(7)20-15-11/h2-3,5H,4H2,1H3/t5-/m0/s1
InChIKeyWWZLVEIBRFLUKZ-YFKPBYRVSA-N
MW282.20 g/mol
LogP2.26
Rot. Bonds2

About 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde

6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde (PubChem CID 144673300) has the molecular formula C12H8F2N2O4 and a molecular weight of 282.20 g/mol. Its IUPAC name is 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
PubChem CID144673300
Molecular FormulaC12H8F2N2O4
Molecular Weight282.20 g/mol
Exact Mass282.05
IUPAC Name6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@H]1COC(=O)N1c1noc2c(F)c(F)c(C=O)cc12
InChIInChI=1S/C12H8F2N2O4/c1-5-4-19-12(18)16(5)11-7-2-6(3-17)8(13)9(14)10(7)20-15-11/h2-3,5H,4H2,1H3/t5-/m0/s1
InChIKeyWWZLVEIBRFLUKZ-YFKPBYRVSA-N
XLogP2.26
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde (CID 144673300) is 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde is C[C@H]1COC(=O)N1c1noc2c(F)c(F)c(C=O)cc12.
What is the InChIKey of 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is WWZLVEIBRFLUKZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H8F2N2O4/c1-5-4-19-12(18)16(5)11-7-2-6(3-17)8(13)9(14)10(7)20-15-11/h2-3,5H,4H2,1H3/t5-/m0/s1.
What are the key properties of 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde?
6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 282.20 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-3-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 144673300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).