propyl 2-diazoacetate

C5H8N2O2 — CID 54007277

IUPACpropyl 2-diazoacetate
SMILESCCCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C5H8N2O2/c1-2-3-9-5(8)4-7-6/h4H,2-3H2,1H3
InChIKeyKPTZIQYZCKOZFH-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.24
Rot. Bonds3

About propyl 2-diazoacetate

propyl 2-diazoacetate (PubChem CID 54007277) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is propyl 2-diazoacetate.

Molecular Properties

Compound Namepropyl 2-diazoacetate
PubChem CID54007277
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Namepropyl 2-diazoacetate
SMILESCCCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C5H8N2O2/c1-2-3-9-5(8)4-7-6/h4H,2-3H2,1H3
InChIKeyKPTZIQYZCKOZFH-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 propyl 2-diazoacetate?
The IUPAC name of propyl 2-diazoacetate (CID 54007277) is propyl 2-diazoacetate.
What is the SMILES notation for propyl 2-diazoacetate?
The canonical SMILES for propyl 2-diazoacetate is CCCOC(=O)C=[N+]=[N-].
What is the InChIKey of propyl 2-diazoacetate?
The InChIKey is KPTZIQYZCKOZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-2-3-9-5(8)4-7-6/h4H,2-3H2,1H3.
What are the key properties of propyl 2-diazoacetate?
propyl 2-diazoacetate 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 propyl 2-diazoacetate is sourced from PubChem (CID 54007277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).