pyridin-2-ylmethyl 2-deuterio-2-diazoacetate

C8H7N3O2 — CID 102200268

IUPACpyridin-2-ylmethyl 2-deuterio-2-diazoacetate
SMILES[2H]C(=[N+]=[N-])C(=O)OCc1ccccn1
InChIInChI=1S/C8H7N3O2/c9-11-5-8(12)13-6-7-3-1-2-4-10-7/h1-5H,6H2/i5D
InChIKeyWJIBTSSXQHVCMF-UICOGKGYSA-N
MW178.17 g/mol
LogP0.43
Rot. Bonds3

About pyridin-2-ylmethyl 2-deuterio-2-diazoacetate

pyridin-2-ylmethyl 2-deuterio-2-diazoacetate (PubChem CID 102200268) has the molecular formula C8H7N3O2 and a molecular weight of 178.17 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-deuterio-2-diazoacetate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-deuterio-2-diazoacetate
PubChem CID102200268
Molecular FormulaC8H7N3O2
Molecular Weight178.17 g/mol
Exact Mass178.06
IUPAC Namepyridin-2-ylmethyl 2-deuterio-2-diazoacetate
SMILES[2H]C(=[N+]=[N-])C(=O)OCc1ccccn1
InChIInChI=1S/C8H7N3O2/c9-11-5-8(12)13-6-7-3-1-2-4-10-7/h1-5H,6H2/i5D
InChIKeyWJIBTSSXQHVCMF-UICOGKGYSA-N
XLogP0.43
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-deuterio-2-diazoacetate?
The IUPAC name of pyridin-2-ylmethyl 2-deuterio-2-diazoacetate (CID 102200268) is pyridin-2-ylmethyl 2-deuterio-2-diazoacetate.
What is the SMILES notation for pyridin-2-ylmethyl 2-deuterio-2-diazoacetate?
The canonical SMILES for pyridin-2-ylmethyl 2-deuterio-2-diazoacetate is [2H]C(=[N+]=[N-])C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 2-deuterio-2-diazoacetate?
The InChIKey is WJIBTSSXQHVCMF-UICOGKGYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-11-5-8(12)13-6-7-3-1-2-4-10-7/h1-5H,6H2/i5D.
What are the key properties of pyridin-2-ylmethyl 2-deuterio-2-diazoacetate?
pyridin-2-ylmethyl 2-deuterio-2-diazoacetate has a molecular weight of 178.17 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-deuterio-2-diazoacetate is sourced from PubChem (CID 102200268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).