ethyl 2-isocyano-2-methylpropanoate

C7H11NO2 — CID 4260017

IUPACethyl 2-isocyano-2-methylpropanoate
SMILES[C-]#[N+]C(C)(C)C(=O)OCC
InChIInChI=1S/C7H11NO2/c1-5-10-6(9)7(2,3)8-4/h5H2,1-3H3
InChIKeyLVKJJEGXLAIBFX-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.25
Rot. Bonds2

About ethyl 2-isocyano-2-methylpropanoate

ethyl 2-isocyano-2-methylpropanoate (PubChem CID 4260017) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is ethyl 2-isocyano-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-isocyano-2-methylpropanoate
PubChem CID4260017
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Nameethyl 2-isocyano-2-methylpropanoate
SMILES[C-]#[N+]C(C)(C)C(=O)OCC
InChIInChI=1S/C7H11NO2/c1-5-10-6(9)7(2,3)8-4/h5H2,1-3H3
InChIKeyLVKJJEGXLAIBFX-UHFFFAOYSA-N
XLogP1.25
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyano-2-methylpropanoate?
The IUPAC name of ethyl 2-isocyano-2-methylpropanoate (CID 4260017) is ethyl 2-isocyano-2-methylpropanoate.
What is the SMILES notation for ethyl 2-isocyano-2-methylpropanoate?
The canonical SMILES for ethyl 2-isocyano-2-methylpropanoate is [C-]#[N+]C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-isocyano-2-methylpropanoate?
The InChIKey is LVKJJEGXLAIBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5-10-6(9)7(2,3)8-4/h5H2,1-3H3.
What are the key properties of ethyl 2-isocyano-2-methylpropanoate?
ethyl 2-isocyano-2-methylpropanoate has a molecular weight of 141.17 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyano-2-methylpropanoate is sourced from PubChem (CID 4260017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).