carbamoyl 2-oxo-2-phenylacetate

C9H7NO4 — CID 151490508

IUPACcarbamoyl 2-oxo-2-phenylacetate
SMILESNC(=O)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H7NO4/c10-9(13)14-8(12)7(11)6-4-2-1-3-5-6/h1-5H,(H2,10,13)
InChIKeyPOJADKPDXODNLR-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.49
Rot. Bonds2

About carbamoyl 2-oxo-2-phenylacetate

carbamoyl 2-oxo-2-phenylacetate (PubChem CID 151490508) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is carbamoyl 2-oxo-2-phenylacetate.

Molecular Properties

Compound Namecarbamoyl 2-oxo-2-phenylacetate
PubChem CID151490508
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Namecarbamoyl 2-oxo-2-phenylacetate
SMILESNC(=O)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H7NO4/c10-9(13)14-8(12)7(11)6-4-2-1-3-5-6/h1-5H,(H2,10,13)
InChIKeyPOJADKPDXODNLR-UHFFFAOYSA-N
XLogP0.49
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
CID 59487978
CID 59487978
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
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
3-(2-oxo-2-phenylacetyl)oxypropyl 2-oxo-2-phenylacetate
CID 71201170
ethyl 2-oxo-2-phenylacetate
CID 15349
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
dimethyl-(2-oxo-2-phenylacetyl)oxysulfanium
CID 134838023
nitro 2-oxo-2-phenylacetate
CID 68906140

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-oxo-2-phenylacetate?
The IUPAC name of carbamoyl 2-oxo-2-phenylacetate (CID 151490508) is carbamoyl 2-oxo-2-phenylacetate.
What is the SMILES notation for carbamoyl 2-oxo-2-phenylacetate?
The canonical SMILES for carbamoyl 2-oxo-2-phenylacetate is NC(=O)OC(=O)C(=O)c1ccccc1.
What is the InChIKey of carbamoyl 2-oxo-2-phenylacetate?
The InChIKey is POJADKPDXODNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c10-9(13)14-8(12)7(11)6-4-2-1-3-5-6/h1-5H,(H2,10,13).
What are the key properties of carbamoyl 2-oxo-2-phenylacetate?
carbamoyl 2-oxo-2-phenylacetate has a molecular weight of 193.16 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-oxo-2-phenylacetate is sourced from PubChem (CID 151490508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).