ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate

C12H16N2O3 — CID 158400674

IUPACethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate
SMILES[C-]#[N+]C(C#N)C(C(C)=O)(C(=O)OCC)C(C)C
InChIInChI=1S/C12H16N2O3/c1-6-17-11(16)12(8(2)3,9(4)15)10(7-13)14-5/h8,10H,6H2,1-4H3
InChIKeyGYBIBEHWALACBR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.59
Rot. Bonds5

About ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate

ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate (PubChem CID 158400674) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate
PubChem CID158400674
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate
SMILES[C-]#[N+]C(C#N)C(C(C)=O)(C(=O)OCC)C(C)C
InChIInChI=1S/C12H16N2O3/c1-6-17-11(16)12(8(2)3,9(4)15)10(7-13)14-5/h8,10H,6H2,1-4H3
InChIKeyGYBIBEHWALACBR-UHFFFAOYSA-N
XLogP1.59
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate (CID 158400674) is ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate is [C-]#[N+]C(C#N)C(C(C)=O)(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate?
The InChIKey is GYBIBEHWALACBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-6-17-11(16)12(8(2)3,9(4)15)10(7-13)14-5/h8,10H,6H2,1-4H3.
What are the key properties of ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate?
ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate is sourced from PubChem (CID 158400674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).