methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

C11H7F3N2O3 — CID 136954430

IUPACmethyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O3/c1-19-10(18)8(16-15)9(17)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3
InChIKeyLAAOZUXCWPVCTE-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 136954430) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID136954430
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Namemethyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O3/c1-19-10(18)8(16-15)9(17)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3
InChIKeyLAAOZUXCWPVCTE-UHFFFAOYSA-N
XLogP1.73
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
CID 136999505
tert-butyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 74080449
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 11560797
methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 139042285
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate
CID 86613890
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
1,3-bis(4-methoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylidene]propane-1,3-dione
CID 46242474

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (CID 136954430) is methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(=[N+]=[N-])C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is LAAOZUXCWPVCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c1-19-10(18)8(16-15)9(17)6-2-4-7(5-3-6)11(12,13)14/h2-5H,1H3.
What are the key properties of methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 272.18 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 136954430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).