ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate

C12H14N2O3 — CID 102317416

IUPACethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)c1ccc(C)cc1
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)10(14-13)11(15)9-6-4-8(2)5-7-9/h4-7,11,15H,3H2,1-2H3
InChIKeyCQQJPRHGAWIQIG-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.26
Rot. Bonds4

About ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate

ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate (PubChem CID 102317416) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate
PubChem CID102317416
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)c1ccc(C)cc1
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)10(14-13)11(15)9-6-4-8(2)5-7-9/h4-7,11,15H,3H2,1-2H3
InChIKeyCQQJPRHGAWIQIG-UHFFFAOYSA-N
XLogP1.26
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.26
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 ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate (CID 102317416) is ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate is CCOC(=O)C(=[N+]=[N-])C(O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate?
The InChIKey is CQQJPRHGAWIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-17-12(16)10(14-13)11(15)9-6-4-8(2)5-7-9/h4-7,11,15H,3H2,1-2H3.
What are the key properties of ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate?
ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate has a molecular weight of 234.25 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 102317416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).