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

C11H10N2O5 — CID 101349136

IUPAC4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)OC1=NOCC1
InChIInChI=1S/C11H10N2O5/c14-11(18-10-4-5-17-12-10)7-8-2-1-3-9(6-8)13(15)16/h1-3,6H,4-5,7H2
InChIKeySNNAZEYAOCPLRI-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.41
Rot. Bonds3

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

4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate (PubChem CID 101349136) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Name4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate
PubChem CID101349136
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)OC1=NOCC1
InChIInChI=1S/C11H10N2O5/c14-11(18-10-4-5-17-12-10)7-8-2-1-3-9(6-8)13(15)16/h1-3,6H,4-5,7H2
InChIKeySNNAZEYAOCPLRI-UHFFFAOYSA-N
XLogP1.41
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.41
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

phenyl 2-(3-nitrophenyl)acetate
CID 86103388
sodium 2-(3-nitrophenyl)acetate
CID 20571503
(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate
CID 15536453
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(3-nitrophenyl)acetamide
CID 71848857
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
N'-hydroxy-2-(3-nitrophenyl)ethanimidamide
CID 87295846
2-cyclopropyl-N-[(3-nitrophenyl)methyl]oxolan-3-amine
CID 103864594

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate?
The IUPAC name of 4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate (CID 101349136) is 4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate.
What is the SMILES notation for 4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate?
The canonical SMILES for 4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate is O=C(Cc1cccc([N+](=O)[O-])c1)OC1=NOCC1.
What is the InChIKey of 4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate?
The InChIKey is SNNAZEYAOCPLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c14-11(18-10-4-5-17-12-10)7-8-2-1-3-9(6-8)13(15)16/h1-3,6H,4-5,7H2.
What are the key properties of 4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate?
4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate has a molecular weight of 250.21 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate is sourced from PubChem (CID 101349136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).