nitro 2-oxo-2-phenylacetate

C8H5NO5 — CID 68906140

IUPACnitro 2-oxo-2-phenylacetate
SMILESO=C(O[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C8H5NO5/c10-7(8(11)14-9(12)13)6-4-2-1-3-5-6/h1-5H
InChIKeyIABQHDYTDFARHU-UHFFFAOYSA-N
MW195.13 g/mol
LogP0.60
Rot. Bonds3

About nitro 2-oxo-2-phenylacetate

nitro 2-oxo-2-phenylacetate (PubChem CID 68906140) has the molecular formula C8H5NO5 and a molecular weight of 195.13 g/mol. Its IUPAC name is nitro 2-oxo-2-phenylacetate.

Molecular Properties

Compound Namenitro 2-oxo-2-phenylacetate
PubChem CID68906140
Molecular FormulaC8H5NO5
Molecular Weight195.13 g/mol
Exact Mass195.02
IUPAC Namenitro 2-oxo-2-phenylacetate
SMILESO=C(O[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C8H5NO5/c10-7(8(11)14-9(12)13)6-4-2-1-3-5-6/h1-5H
InChIKeyIABQHDYTDFARHU-UHFFFAOYSA-N
XLogP0.60
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;nitro benzoate
CID 174940783
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
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bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
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CID 59487978
CID 59487978
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1-O-benzyl 2-O-nitro oxalate
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CID 174507409

Frequently Asked Questions

What is the IUPAC name of nitro 2-oxo-2-phenylacetate?
The IUPAC name of nitro 2-oxo-2-phenylacetate (CID 68906140) is nitro 2-oxo-2-phenylacetate.
What is the SMILES notation for nitro 2-oxo-2-phenylacetate?
The canonical SMILES for nitro 2-oxo-2-phenylacetate is O=C(O[N+](=O)[O-])C(=O)c1ccccc1.
What is the InChIKey of nitro 2-oxo-2-phenylacetate?
The InChIKey is IABQHDYTDFARHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO5/c10-7(8(11)14-9(12)13)6-4-2-1-3-5-6/h1-5H.
What are the key properties of nitro 2-oxo-2-phenylacetate?
nitro 2-oxo-2-phenylacetate has a molecular weight of 195.13 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-oxo-2-phenylacetate is sourced from PubChem (CID 68906140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).