tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate

C13H14N2O2 — CID 59750124

IUPACtert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate
SMILES[C-]#[N+]c1cccc(/C=C/C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H14N2O2/c1-13(2,3)17-12(16)9-8-10-6-5-7-11(14-4)15-10/h5-9H,1-3H3/b9-8+
InChIKeyXJMWYAFTZWMJSV-CMDGGOBGSA-N
MW230.27 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate

tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate (PubChem CID 59750124) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate
PubChem CID59750124
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nametert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate
SMILES[C-]#[N+]c1cccc(/C=C/C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H14N2O2/c1-13(2,3)17-12(16)9-8-10-6-5-7-11(14-4)15-10/h5-9H,1-3H3/b9-8+
InChIKeyXJMWYAFTZWMJSV-CMDGGOBGSA-N
XLogP2.99
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate 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 tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate (CID 59750124) is tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate is [C-]#[N+]c1cccc(/C=C/C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate?
The InChIKey is XJMWYAFTZWMJSV-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-13(2,3)17-12(16)9-8-10-6-5-7-11(14-4)15-10/h5-9H,1-3H3/b9-8+.
What are the key properties of tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate?
tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(6-isocyano-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 59750124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).