hexyl 2-diazoacetate

C8H14N2O2 — CID 74016538

IUPAChexyl 2-diazoacetate
SMILESCCCCCCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C8H14N2O2/c1-2-3-4-5-6-12-8(11)7-10-9/h7H,2-6H2,1H3
InChIKeyQPYWTLMTHJXJFK-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.41
Rot. Bonds6

About hexyl 2-diazoacetate

hexyl 2-diazoacetate (PubChem CID 74016538) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is hexyl 2-diazoacetate.

Molecular Properties

Compound Namehexyl 2-diazoacetate
PubChem CID74016538
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namehexyl 2-diazoacetate
SMILESCCCCCCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C8H14N2O2/c1-2-3-4-5-6-12-8(11)7-10-9/h7H,2-6H2,1H3
InChIKeyQPYWTLMTHJXJFK-UHFFFAOYSA-N
XLogP1.41
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 hexyl 2-diazoacetate?
The IUPAC name of hexyl 2-diazoacetate (CID 74016538) is hexyl 2-diazoacetate.
What is the SMILES notation for hexyl 2-diazoacetate?
The canonical SMILES for hexyl 2-diazoacetate is CCCCCCOC(=O)C=[N+]=[N-].
What is the InChIKey of hexyl 2-diazoacetate?
The InChIKey is QPYWTLMTHJXJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-3-4-5-6-12-8(11)7-10-9/h7H,2-6H2,1H3.
What are the key properties of hexyl 2-diazoacetate?
hexyl 2-diazoacetate has a molecular weight of 170.21 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-diazoacetate is sourced from PubChem (CID 74016538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).