3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one

C12H12N2O6 — CID 8978225

IUPAC3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
SMILESCc1cc(OCC(=O)N2CCOC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-8-6-9(2-3-10(8)14(17)18)20-7-11(15)13-4-5-19-12(13)16/h2-3,6H,4-5,7H2,1H3
InChIKeySZOYLAXXFSMABB-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.26
Rot. Bonds4

About 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one

3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one (PubChem CID 8978225) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
PubChem CID8978225
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
SMILESCc1cc(OCC(=O)N2CCOC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c1-8-6-9(2-3-10(8)14(17)18)20-7-11(15)13-4-5-19-12(13)16/h2-3,6H,4-5,7H2,1H3
InChIKeySZOYLAXXFSMABB-UHFFFAOYSA-N
XLogP1.26
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methoxy-2-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8880784
2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190512
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone
CID 41459030
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118
2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8647892
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide
CID 8647924
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
2-(3-methyl-4-nitrophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24527680
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
2-(3-methyl-4-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 60973116
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one (CID 8978225) is 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one is Cc1cc(OCC(=O)N2CCOC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one?
The InChIKey is SZOYLAXXFSMABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-8-6-9(2-3-10(8)14(17)18)20-7-11(15)13-4-5-19-12(13)16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one?
3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one has a molecular weight of 280.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 8978225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).