methyl 4-phenyldiazenylbutanoate

C11H14N2O2 — CID 13301945

IUPACmethyl 4-phenyldiazenylbutanoate
SMILESCOC(=O)CCC/N=N/c1ccccc1
InChIInChI=1S/C11H14N2O2/c1-15-11(14)8-5-9-12-13-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/b13-12+
InChIKeyATPZPPLOKOODGI-OUKQBFOZSA-N
MW206.25 g/mol
LogP2.72
Rot. Bonds5

About methyl 4-phenyldiazenylbutanoate

methyl 4-phenyldiazenylbutanoate (PubChem CID 13301945) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is methyl 4-phenyldiazenylbutanoate.

Molecular Properties

Compound Namemethyl 4-phenyldiazenylbutanoate
PubChem CID13301945
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Namemethyl 4-phenyldiazenylbutanoate
SMILESCOC(=O)CCC/N=N/c1ccccc1
InChIInChI=1S/C11H14N2O2/c1-15-11(14)8-5-9-12-13-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/b13-12+
InChIKeyATPZPPLOKOODGI-OUKQBFOZSA-N
XLogP2.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyldiazenylbutanoate?
The IUPAC name of methyl 4-phenyldiazenylbutanoate (CID 13301945) is methyl 4-phenyldiazenylbutanoate.
What is the SMILES notation for methyl 4-phenyldiazenylbutanoate?
The canonical SMILES for methyl 4-phenyldiazenylbutanoate is COC(=O)CCC/N=N/c1ccccc1.
What is the InChIKey of methyl 4-phenyldiazenylbutanoate?
The InChIKey is ATPZPPLOKOODGI-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-15-11(14)8-5-9-12-13-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/b13-12+.
What are the key properties of methyl 4-phenyldiazenylbutanoate?
methyl 4-phenyldiazenylbutanoate has a molecular weight of 206.25 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyldiazenylbutanoate is sourced from PubChem (CID 13301945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).