ethyl (E)-2-isocyano-4-phenoxybut-2-enoate

C13H13NO3 — CID 100944477

IUPACethyl (E)-2-isocyano-4-phenoxybut-2-enoate
SMILES[C-]#[N+]/C(=C/COc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H13NO3/c1-3-16-13(15)12(14-2)9-10-17-11-7-5-4-6-8-11/h4-9H,3,10H2,1H3/b12-9+
InChIKeyHAZYFJKPXKIYAK-FMIVXFBMSA-N
MW231.25 g/mol
LogP2.43
Rot. Bonds5

About ethyl (E)-2-isocyano-4-phenoxybut-2-enoate

ethyl (E)-2-isocyano-4-phenoxybut-2-enoate (PubChem CID 100944477) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (E)-2-isocyano-4-phenoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-isocyano-4-phenoxybut-2-enoate
PubChem CID100944477
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl (E)-2-isocyano-4-phenoxybut-2-enoate
SMILES[C-]#[N+]/C(=C/COc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H13NO3/c1-3-16-13(15)12(14-2)9-10-17-11-7-5-4-6-8-11/h4-9H,3,10H2,1H3/b12-9+
InChIKeyHAZYFJKPXKIYAK-FMIVXFBMSA-N
XLogP2.43
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.43
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-isocyano-4-phenoxybut-2-enoate?
The IUPAC name of ethyl (E)-2-isocyano-4-phenoxybut-2-enoate (CID 100944477) is ethyl (E)-2-isocyano-4-phenoxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-isocyano-4-phenoxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-isocyano-4-phenoxybut-2-enoate is [C-]#[N+]/C(=C/COc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-isocyano-4-phenoxybut-2-enoate?
The InChIKey is HAZYFJKPXKIYAK-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-16-13(15)12(14-2)9-10-17-11-7-5-4-6-8-11/h4-9H,3,10H2,1H3/b12-9+.
What are the key properties of ethyl (E)-2-isocyano-4-phenoxybut-2-enoate?
ethyl (E)-2-isocyano-4-phenoxybut-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-isocyano-4-phenoxybut-2-enoate is sourced from PubChem (CID 100944477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).