ethyl 2-diazobutanoate

C6H10N2O2 — CID 54069416

IUPACethyl 2-diazobutanoate
SMILESCCOC(=O)C(CC)=[N+]=[N-]
InChIInChI=1S/C6H10N2O2/c1-3-5(8-7)6(9)10-4-2/h3-4H2,1-2H3
InChIKeyMFIFQSWKXGJGRM-UHFFFAOYSA-N
MW142.16 g/mol
LogP0.63
Rot. Bonds3

About ethyl 2-diazobutanoate

ethyl 2-diazobutanoate (PubChem CID 54069416) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is ethyl 2-diazobutanoate.

Molecular Properties

Compound Nameethyl 2-diazobutanoate
PubChem CID54069416
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Nameethyl 2-diazobutanoate
SMILESCCOC(=O)C(CC)=[N+]=[N-]
InChIInChI=1S/C6H10N2O2/c1-3-5(8-7)6(9)10-4-2/h3-4H2,1-2H3
InChIKeyMFIFQSWKXGJGRM-UHFFFAOYSA-N
XLogP0.63
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.63
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 ethyl 2-diazobutanoate?
The IUPAC name of ethyl 2-diazobutanoate (CID 54069416) is ethyl 2-diazobutanoate.
What is the SMILES notation for ethyl 2-diazobutanoate?
The canonical SMILES for ethyl 2-diazobutanoate is CCOC(=O)C(CC)=[N+]=[N-].
What is the InChIKey of ethyl 2-diazobutanoate?
The InChIKey is MFIFQSWKXGJGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-3-5(8-7)6(9)10-4-2/h3-4H2,1-2H3.
What are the key properties of ethyl 2-diazobutanoate?
ethyl 2-diazobutanoate has a molecular weight of 142.16 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazobutanoate is sourced from PubChem (CID 54069416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).