ethyl 2-isocyano-3-methylbutanoate

C8H13NO2 — CID 4311024

IUPACethyl 2-isocyano-3-methylbutanoate
SMILES[C-]#[N+]C(C(=O)OCC)C(C)C
InChIInChI=1S/C8H13NO2/c1-5-11-8(10)7(9-4)6(2)3/h6-7H,5H2,1-3H3
InChIKeyBEZYSHYRUGMEES-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.49
Rot. Bonds3

About ethyl 2-isocyano-3-methylbutanoate

ethyl 2-isocyano-3-methylbutanoate (PubChem CID 4311024) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is ethyl 2-isocyano-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-isocyano-3-methylbutanoate
PubChem CID4311024
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameethyl 2-isocyano-3-methylbutanoate
SMILES[C-]#[N+]C(C(=O)OCC)C(C)C
InChIInChI=1S/C8H13NO2/c1-5-11-8(10)7(9-4)6(2)3/h6-7H,5H2,1-3H3
InChIKeyBEZYSHYRUGMEES-UHFFFAOYSA-N
XLogP1.49
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.49
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-3-methylbutanoate?
The IUPAC name of ethyl 2-isocyano-3-methylbutanoate (CID 4311024) is ethyl 2-isocyano-3-methylbutanoate.
What is the SMILES notation for ethyl 2-isocyano-3-methylbutanoate?
The canonical SMILES for ethyl 2-isocyano-3-methylbutanoate is [C-]#[N+]C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-isocyano-3-methylbutanoate?
The InChIKey is BEZYSHYRUGMEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-11-8(10)7(9-4)6(2)3/h6-7H,5H2,1-3H3.
What are the key properties of ethyl 2-isocyano-3-methylbutanoate?
ethyl 2-isocyano-3-methylbutanoate has a molecular weight of 155.20 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyano-3-methylbutanoate is sourced from PubChem (CID 4311024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).