methyl 4-diazobutanoate

C5H8N2O2 — CID 14760193

IUPACmethyl 4-diazobutanoate
SMILESCOC(=O)CCC=[N+]=[N-]
InChIInChI=1S/C5H8N2O2/c1-9-5(8)3-2-4-7-6/h4H,2-3H2,1H3
InChIKeyLHOBIDIXFQQSEU-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.24
Rot. Bonds3

About methyl 4-diazobutanoate

methyl 4-diazobutanoate (PubChem CID 14760193) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl 4-diazobutanoate.

Molecular Properties

Compound Namemethyl 4-diazobutanoate
PubChem CID14760193
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Namemethyl 4-diazobutanoate
SMILESCOC(=O)CCC=[N+]=[N-]
InChIInChI=1S/C5H8N2O2/c1-9-5(8)3-2-4-7-6/h4H,2-3H2,1H3
InChIKeyLHOBIDIXFQQSEU-UHFFFAOYSA-N
XLogP0.24
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-diazobutanoate?
The IUPAC name of methyl 4-diazobutanoate (CID 14760193) is methyl 4-diazobutanoate.
What is the SMILES notation for methyl 4-diazobutanoate?
The canonical SMILES for methyl 4-diazobutanoate is COC(=O)CCC=[N+]=[N-].
What is the InChIKey of methyl 4-diazobutanoate?
The InChIKey is LHOBIDIXFQQSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-9-5(8)3-2-4-7-6/h4H,2-3H2,1H3.
What are the key properties of methyl 4-diazobutanoate?
methyl 4-diazobutanoate has a molecular weight of 128.13 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-diazobutanoate is sourced from PubChem (CID 14760193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).