(3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate

C5H6N2O5 — CID 142071577

IUPAC(3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate
SMILESCC(=O)OC1CON=C1[N+](=O)[O-]
InChIInChI=1S/C5H6N2O5/c1-3(8)12-4-2-11-6-5(4)7(9)10/h4H,2H2,1H3
InChIKeySUNPUVLVVDUCJR-UHFFFAOYSA-N
MW174.11 g/mol
LogP-0.46
Rot. Bonds1

About (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate

(3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate (PubChem CID 142071577) has the molecular formula C5H6N2O5 and a molecular weight of 174.11 g/mol. Its IUPAC name is (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate.

Molecular Properties

Compound Name(3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate
PubChem CID142071577
Molecular FormulaC5H6N2O5
Molecular Weight174.11 g/mol
Exact Mass174.03
IUPAC Name(3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate
SMILESCC(=O)OC1CON=C1[N+](=O)[O-]
InChIInChI=1S/C5H6N2O5/c1-3(8)12-4-2-11-6-5(4)7(9)10/h4H,2H2,1H3
InChIKeySUNPUVLVVDUCJR-UHFFFAOYSA-N
XLogP-0.46
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-0.46
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

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CID 176973113
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670
(3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate
CID 3557277
(2-oxidooxazinan-4-yl) acetate
CID 163541996
[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate
CID 27871435
[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
CID 56648421
[(1S,6R,7R,8R)-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undec-2-en-7-yl] acetate
CID 139039012
[3-acetyloxy-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate?
The IUPAC name of (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate (CID 142071577) is (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate.
What is the SMILES notation for (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate?
The canonical SMILES for (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate is CC(=O)OC1CON=C1[N+](=O)[O-].
What is the InChIKey of (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate?
The InChIKey is SUNPUVLVVDUCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O5/c1-3(8)12-4-2-11-6-5(4)7(9)10/h4H,2H2,1H3.
What are the key properties of (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate?
(3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate has a molecular weight of 174.11 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate is sourced from PubChem (CID 142071577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).