ethyl 2-((15N)azanylidyne(113C)methyl)acetate

C5H7NO2 — CID 71309557

IUPACethyl 2-((15N)azanylidyne(113C)methyl)acetate
SMILESCCO[13C](=O)[13CH2][13C]#[15N]
InChIInChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i3+1,4+1,5+1,6+1
InChIKeyZIUSEGSNTOUIPT-PQVJJBODSA-N
MW117.09 g/mol
LogP0.46
Rot. Bonds2

About ethyl 2-((15N)azanylidyne(113C)methyl)acetate

ethyl 2-((15N)azanylidyne(113C)methyl)acetate (PubChem CID 71309557) has the molecular formula C5H7NO2 and a molecular weight of 117.09 g/mol. Its IUPAC name is ethyl 2-((15N)azanylidyne(113C)methyl)acetate.

Molecular Properties

Compound Nameethyl 2-((15N)azanylidyne(113C)methyl)acetate
PubChem CID71309557
Molecular FormulaC5H7NO2
Molecular Weight117.09 g/mol
Exact Mass117.05
IUPAC Nameethyl 2-((15N)azanylidyne(113C)methyl)acetate
SMILESCCO[13C](=O)[13CH2][13C]#[15N]
InChIInChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i3+1,4+1,5+1,6+1
InChIKeyZIUSEGSNTOUIPT-PQVJJBODSA-N
XLogP0.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.09
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-((15N)azanylidyne(113C)methyl)acetate?
The IUPAC name of ethyl 2-((15N)azanylidyne(113C)methyl)acetate (CID 71309557) is ethyl 2-((15N)azanylidyne(113C)methyl)acetate.
What is the SMILES notation for ethyl 2-((15N)azanylidyne(113C)methyl)acetate?
The canonical SMILES for ethyl 2-((15N)azanylidyne(113C)methyl)acetate is CCO[13C](=O)[13CH2][13C]#[15N].
What is the InChIKey of ethyl 2-((15N)azanylidyne(113C)methyl)acetate?
The InChIKey is ZIUSEGSNTOUIPT-PQVJJBODSA-N. The full InChI is InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i3+1,4+1,5+1,6+1.
What are the key properties of ethyl 2-((15N)azanylidyne(113C)methyl)acetate?
ethyl 2-((15N)azanylidyne(113C)methyl)acetate has a molecular weight of 117.09 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-((15N)azanylidyne(113C)methyl)acetate is sourced from PubChem (CID 71309557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).