methyl 2-oxo-2-phenylacetate;nitroxyl

C9H9NO4 — CID 172720309

IUPACmethyl 2-oxo-2-phenylacetate;nitroxyl
SMILESCOC(=O)C(=O)c1ccccc1.N=O
InChIInChI=1S/C9H8O3.HNO/c1-12-9(11)8(10)7-5-3-2-4-6-7;1-2/h2-6H,1H3;1H
InChIKeyGKNWETGUGPOQRU-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.37
Rot. Bonds2

About methyl 2-oxo-2-phenylacetate;nitroxyl

methyl 2-oxo-2-phenylacetate;nitroxyl (PubChem CID 172720309) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is methyl 2-oxo-2-phenylacetate;nitroxyl.

Molecular Properties

Compound Namemethyl 2-oxo-2-phenylacetate;nitroxyl
PubChem CID172720309
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namemethyl 2-oxo-2-phenylacetate;nitroxyl
SMILESCOC(=O)C(=O)c1ccccc1.N=O
InChIInChI=1S/C9H8O3.HNO/c1-12-9(11)8(10)7-5-3-2-4-6-7;1-2/h2-6H,1H3;1H
InChIKeyGKNWETGUGPOQRU-UHFFFAOYSA-N
XLogP1.37
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
CID 6331943
methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
2,2-difluoro-2-phenylacetamide;methyl 2-oxo-2-phenylacetate
CID 162063931
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
methyl 2-(3-hydroxyphenyl)-2-oxoacetate
CID 19099743
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
CID 59487978
CID 59487978
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-phenylacetate;nitroxyl?
The IUPAC name of methyl 2-oxo-2-phenylacetate;nitroxyl (CID 172720309) is methyl 2-oxo-2-phenylacetate;nitroxyl.
What is the SMILES notation for methyl 2-oxo-2-phenylacetate;nitroxyl?
The canonical SMILES for methyl 2-oxo-2-phenylacetate;nitroxyl is COC(=O)C(=O)c1ccccc1.N=O.
What is the InChIKey of methyl 2-oxo-2-phenylacetate;nitroxyl?
The InChIKey is GKNWETGUGPOQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.HNO/c1-12-9(11)8(10)7-5-3-2-4-6-7;1-2/h2-6H,1H3;1H.
What are the key properties of methyl 2-oxo-2-phenylacetate;nitroxyl?
methyl 2-oxo-2-phenylacetate;nitroxyl has a molecular weight of 195.17 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-phenylacetate;nitroxyl is sourced from PubChem (CID 172720309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).