[2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate

C12H12N2O5 — CID 102202223

IUPAC[2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1CN=C(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C12H12N2O5/c1-8(15)18-7-9-6-13-12(19-9)10-4-2-3-5-11(10)14(16)17/h2-5,9H,6-7H2,1H3
InChIKeyAFVQPDBCDFSROG-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.30
Rot. Bonds4

About [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate

[2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate (PubChem CID 102202223) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate
PubChem CID102202223
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name[2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1CN=C(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C12H12N2O5/c1-8(15)18-7-9-6-13-12(19-9)10-4-2-3-5-11(10)14(16)17/h2-5,9H,6-7H2,1H3
InChIKeyAFVQPDBCDFSROG-UHFFFAOYSA-N
XLogP1.30
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.30
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

[(3R)-6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
CID 139580145
(6-fluoro-7-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 139580148
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
1-[(2R)-2-(2-methoxynaphthalen-1-yl)-5-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063817
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
cyclopropylmethyl 2,4-dimethyl-6-(2-nitrophenyl)-2,5-dihydropyrimidine-5-carboxylate
CID 54373588
(7,12-dioxo-2,3-dihydronaphtho[2,3-h][1,4]benzodioxin-2-yl)methyl acetate
CID 71556786
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352238
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537
[6-(3-nitro-4-pyridinyl)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 77158723

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate?
The IUPAC name of [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate (CID 102202223) is [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate.
What is the SMILES notation for [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate?
The canonical SMILES for [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate is CC(=O)OCC1CN=C(c2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate?
The InChIKey is AFVQPDBCDFSROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-8(15)18-7-9-6-13-12(19-9)10-4-2-3-5-11(10)14(16)17/h2-5,9H,6-7H2,1H3.
What are the key properties of [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate?
[2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate has a molecular weight of 264.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate is sourced from PubChem (CID 102202223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).