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

C5H7NO2 — CID 71316554

IUPACethyl 2-(azanylidyne(113C)methyl)acetate
SMILESCCOC(=O)C[13C]#N
InChIInChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i4+1
InChIKeyZIUSEGSNTOUIPT-AZXPZELESA-N
MW114.11 g/mol
LogP0.46
Rot. Bonds2

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

ethyl 2-(azanylidyne(113C)methyl)acetate (PubChem CID 71316554) has the molecular formula C5H7NO2 and a molecular weight of 114.11 g/mol. Its IUPAC name is ethyl 2-(azanylidyne(113C)methyl)acetate.

Molecular Properties

Compound Nameethyl 2-(azanylidyne(113C)methyl)acetate
PubChem CID71316554
Molecular FormulaC5H7NO2
Molecular Weight114.11 g/mol
Exact Mass114.05
IUPAC Nameethyl 2-(azanylidyne(113C)methyl)acetate
SMILESCCOC(=O)C[13C]#N
InChIInChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i4+1
InChIKeyZIUSEGSNTOUIPT-AZXPZELESA-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 ≤ 500114.11
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
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2,2-dimethylpropyl 2-cyanoacetate
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2-(cyanomethyl)prop-2-enyl ethyl carbonate
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ethyl (3R)-4-cyano-3-hydroxybutanoate
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CID 130219828

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azanylidyne(113C)methyl)acetate?
The IUPAC name of ethyl 2-(azanylidyne(113C)methyl)acetate (CID 71316554) is ethyl 2-(azanylidyne(113C)methyl)acetate.
What is the SMILES notation for ethyl 2-(azanylidyne(113C)methyl)acetate?
The canonical SMILES for ethyl 2-(azanylidyne(113C)methyl)acetate is CCOC(=O)C[13C]#N.
What is the InChIKey of ethyl 2-(azanylidyne(113C)methyl)acetate?
The InChIKey is ZIUSEGSNTOUIPT-AZXPZELESA-N. The full InChI is InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i4+1.
What are the key properties of ethyl 2-(azanylidyne(113C)methyl)acetate?
ethyl 2-(azanylidyne(113C)methyl)acetate has a molecular weight of 114.11 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-(azanylidyne(113C)methyl)acetate is sourced from PubChem (CID 71316554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).