methyl 3-fluorodiazirine-3-carboxylate

C3H3FN2O2 — CID 101357816

IUPACmethyl 3-fluorodiazirine-3-carboxylate
SMILESCOC(=O)C1(F)N=N1
InChIInChI=1S/C3H3FN2O2/c1-8-2(7)3(4)5-6-3/h1H3
InChIKeyOALKZWHSTPDONK-UHFFFAOYSA-N
MW118.07 g/mol
LogP0.25
Rot. Bonds1

About methyl 3-fluorodiazirine-3-carboxylate

methyl 3-fluorodiazirine-3-carboxylate (PubChem CID 101357816) has the molecular formula C3H3FN2O2 and a molecular weight of 118.07 g/mol. Its IUPAC name is methyl 3-fluorodiazirine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluorodiazirine-3-carboxylate
PubChem CID101357816
Molecular FormulaC3H3FN2O2
Molecular Weight118.07 g/mol
Exact Mass118.02
IUPAC Namemethyl 3-fluorodiazirine-3-carboxylate
SMILESCOC(=O)C1(F)N=N1
InChIInChI=1S/C3H3FN2O2/c1-8-2(7)3(4)5-6-3/h1H3
InChIKeyOALKZWHSTPDONK-UHFFFAOYSA-N
XLogP0.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.07
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluorodiazirine-3-carboxylate?
The IUPAC name of methyl 3-fluorodiazirine-3-carboxylate (CID 101357816) is methyl 3-fluorodiazirine-3-carboxylate.
What is the SMILES notation for methyl 3-fluorodiazirine-3-carboxylate?
The canonical SMILES for methyl 3-fluorodiazirine-3-carboxylate is COC(=O)C1(F)N=N1.
What is the InChIKey of methyl 3-fluorodiazirine-3-carboxylate?
The InChIKey is OALKZWHSTPDONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3FN2O2/c1-8-2(7)3(4)5-6-3/h1H3.
What are the key properties of methyl 3-fluorodiazirine-3-carboxylate?
methyl 3-fluorodiazirine-3-carboxylate has a molecular weight of 118.07 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluorodiazirine-3-carboxylate is sourced from PubChem (CID 101357816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).