3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one

C13H13N3O5 — CID 158449423

IUPAC3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCOc1cc2c(cc1[N+](=O)[O-])C=NC2
InChIInChI=1S/C13H13N3O5/c17-13-15(2-4-21-13)1-3-20-12-6-10-8-14-7-9(10)5-11(12)16(18)19/h5-7H,1-4,8H2
InChIKeyLPRBTTVBVMHWGK-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.36
Rot. Bonds5

About 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one

3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one (PubChem CID 158449423) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one
PubChem CID158449423
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1CCOc1cc2c(cc1[N+](=O)[O-])C=NC2
InChIInChI=1S/C13H13N3O5/c17-13-15(2-4-21-13)1-3-20-12-6-10-8-14-7-9(10)5-11(12)16(18)19/h5-7H,1-4,8H2
InChIKeyLPRBTTVBVMHWGK-UHFFFAOYSA-N
XLogP1.36
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.36
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

6-(4-chlorobutoxy)-5-nitro-1H-isoindole;6-nitro-3H-isoindol-5-ol
CID 158084112
1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one
CID 62115331
3-nitro-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzaldehyde
CID 43319743
3-[2-(4-aminophenoxy)ethyl]-1,3-oxazolidin-2-one
CID 43365795
1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
CID 82891988
3-[2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 134018813
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]propan-1-amine
CID 55065405
3-[2-[(4-chloro-6-morpholin-4-yl-2-pyridinyl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 59673966
4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913
methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate
CID 67527895
3-[2-(4-methoxy-2-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8880784
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one (CID 158449423) is 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one is O=C1OCCN1CCOc1cc2c(cc1[N+](=O)[O-])C=NC2.
What is the InChIKey of 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is LPRBTTVBVMHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-13-15(2-4-21-13)1-3-20-12-6-10-8-14-7-9(10)5-11(12)16(18)19/h5-7H,1-4,8H2.
What are the key properties of 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 291.26 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-nitro-3H-isoindol-5-yl)oxy]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 158449423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).