[2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate

C16H13NO5 — CID 2112394

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5/c18-15(13-7-4-8-14(10-13)17(20)21)11-22-16(19)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2
InChIKeyJRSMBKZXJPHGFA-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.56
Rot. Bonds6

About [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate

[2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate (PubChem CID 2112394) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate
PubChem CID2112394
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO5/c18-15(13-7-4-8-14(10-13)17(20)21)11-22-16(19)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2
InChIKeyJRSMBKZXJPHGFA-UHFFFAOYSA-N
XLogP2.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Benzyl alcohol, p-nitro-, benzoate
CID 97533
2-(3-Nitrophenyl)-2-oxoethyl 4-{[4-(acetylamino)phenyl]amino}-4-oxobutanoate
CID 2883150
Propionic acid, 3-phenyl-, 2-(3-nitrophenyl)-2-oxoethyl ester
CID 568849
[2-(3-Nitrophenyl)-2-oxoethyl] 4-(2-methylanilino)-4-oxobutanoate
CID 1730709
(2-Oxo-1,2-diphenylethyl) 4-nitrobenzoate
CID 14320027
2-(4-methyl-3-nitrophenyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 701989
Benzenesulfonylamino-acetic acid 2-(3-nitro-phenyl)-2-oxo-ethyl ester
CID 1720698
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
(2-oxocyclohexyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 5952552
(E)-4-(3-(3-Nitrophenyl)-3-oxoprop-1-en-1-yl)benzoic acid
CID 25756580
[2-(2-Bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2355258
2-(4-Nitrophenyl)-2-oxoethyl 3-phenylpropanoate
CID 568851

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate (CID 2112394) is [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate is O=C(Cc1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate?
The InChIKey is JRSMBKZXJPHGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-15(13-7-4-8-14(10-13)17(20)21)11-22-16(19)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate has a molecular weight of 299.28 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-phenylacetate is sourced from PubChem (CID 2112394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).