ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate

C10H19ClN2O2 — CID 71443530

IUPACethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate
SMILESCCOC(=O)CC(C)(Cl)/N=N/C(C)(C)C
InChIInChI=1S/C10H19ClN2O2/c1-6-15-8(14)7-10(5,11)13-12-9(2,3)4/h6-7H2,1-5H3/b13-12+
InChIKeyCTIHZFCPJNAIPM-OUKQBFOZSA-N
MW234.73 g/mol
LogP3.15
Rot. Bonds4

About ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate

ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate (PubChem CID 71443530) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate.

Molecular Properties

Compound Nameethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate
PubChem CID71443530
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Nameethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate
SMILESCCOC(=O)CC(C)(Cl)/N=N/C(C)(C)C
InChIInChI=1S/C10H19ClN2O2/c1-6-15-8(14)7-10(5,11)13-12-9(2,3)4/h6-7H2,1-5H3/b13-12+
InChIKeyCTIHZFCPJNAIPM-OUKQBFOZSA-N
XLogP3.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dimethylbutanoate;methane
CID 167622566
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CID 12732542
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959
ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate
CID 159254679
ethyl 4-azido-3,3-bis(azidomethyl)butanoate
CID 132548647

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate?
The IUPAC name of ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate (CID 71443530) is ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate.
What is the SMILES notation for ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate?
The canonical SMILES for ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate is CCOC(=O)CC(C)(Cl)/N=N/C(C)(C)C.
What is the InChIKey of ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate?
The InChIKey is CTIHZFCPJNAIPM-OUKQBFOZSA-N. The full InChI is InChI=1S/C10H19ClN2O2/c1-6-15-8(14)7-10(5,11)13-12-9(2,3)4/h6-7H2,1-5H3/b13-12+.
What are the key properties of ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate?
ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate has a molecular weight of 234.73 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(tert-butyldiazenyl)-3-chlorobutanoate is sourced from PubChem (CID 71443530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).