methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate

C11H11FN2O3 — CID 102205801

IUPACmethyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate
SMILESCOC(=O)C(CCc1cc(F)ccc1O)=[N+]=[N-]
InChIInChI=1S/C11H11FN2O3/c1-17-11(16)9(14-13)4-2-7-6-8(12)3-5-10(7)15/h3,5-6,15H,2,4H2,1H3
InChIKeyOEZUWBVTILAUIH-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.31
Rot. Bonds4

About methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate

methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate (PubChem CID 102205801) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate
PubChem CID102205801
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Namemethyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate
SMILESCOC(=O)C(CCc1cc(F)ccc1O)=[N+]=[N-]
InChIInChI=1S/C11H11FN2O3/c1-17-11(16)9(14-13)4-2-7-6-8(12)3-5-10(7)15/h3,5-6,15H,2,4H2,1H3
InChIKeyOEZUWBVTILAUIH-UHFFFAOYSA-N
XLogP1.31
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate?
The IUPAC name of methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate (CID 102205801) is methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate.
What is the SMILES notation for methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate?
The canonical SMILES for methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate is COC(=O)C(CCc1cc(F)ccc1O)=[N+]=[N-].
What is the InChIKey of methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate?
The InChIKey is OEZUWBVTILAUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-17-11(16)9(14-13)4-2-7-6-8(12)3-5-10(7)15/h3,5-6,15H,2,4H2,1H3.
What are the key properties of methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate?
methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate has a molecular weight of 238.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-4-(5-fluoro-2-hydroxyphenyl)butanoate is sourced from PubChem (CID 102205801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).