ethyl 2-diazopentanoate

C7H12N2O2 — CID 137300574

IUPACethyl 2-diazopentanoate
SMILESCCCC(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C7H12N2O2/c1-3-5-6(9-8)7(10)11-4-2/h3-5H2,1-2H3
InChIKeyRXURERYZYKFZMH-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.02
Rot. Bonds4

About ethyl 2-diazopentanoate

ethyl 2-diazopentanoate (PubChem CID 137300574) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 2-diazopentanoate.

Molecular Properties

Compound Nameethyl 2-diazopentanoate
PubChem CID137300574
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Nameethyl 2-diazopentanoate
SMILESCCCC(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C7H12N2O2/c1-3-5-6(9-8)7(10)11-4-2/h3-5H2,1-2H3
InChIKeyRXURERYZYKFZMH-UHFFFAOYSA-N
XLogP1.02
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.02
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-diazopentanoate?
The IUPAC name of ethyl 2-diazopentanoate (CID 137300574) is ethyl 2-diazopentanoate.
What is the SMILES notation for ethyl 2-diazopentanoate?
The canonical SMILES for ethyl 2-diazopentanoate is CCCC(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-diazopentanoate?
The InChIKey is RXURERYZYKFZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-3-5-6(9-8)7(10)11-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2-diazopentanoate?
ethyl 2-diazopentanoate has a molecular weight of 156.18 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazopentanoate is sourced from PubChem (CID 137300574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).