ethyl 2-isocyanopent-4-enoate

C8H11NO2 — CID 11205874

IUPACethyl 2-isocyanopent-4-enoate
SMILES[C-]#[N+]C(CC=C)C(=O)OCC
InChIInChI=1S/C8H11NO2/c1-4-6-7(9-3)8(10)11-5-2/h4,7H,1,5-6H2,2H3
InChIKeyGRYAVDXORXMSEO-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-isocyanopent-4-enoate

ethyl 2-isocyanopent-4-enoate (PubChem CID 11205874) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is ethyl 2-isocyanopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-isocyanopent-4-enoate
PubChem CID11205874
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameethyl 2-isocyanopent-4-enoate
SMILES[C-]#[N+]C(CC=C)C(=O)OCC
InChIInChI=1S/C8H11NO2/c1-4-6-7(9-3)8(10)11-5-2/h4,7H,1,5-6H2,2H3
InChIKeyGRYAVDXORXMSEO-UHFFFAOYSA-N
XLogP1.41
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanopent-4-enoate?
The IUPAC name of ethyl 2-isocyanopent-4-enoate (CID 11205874) is ethyl 2-isocyanopent-4-enoate.
What is the SMILES notation for ethyl 2-isocyanopent-4-enoate?
The canonical SMILES for ethyl 2-isocyanopent-4-enoate is [C-]#[N+]C(CC=C)C(=O)OCC.
What is the InChIKey of ethyl 2-isocyanopent-4-enoate?
The InChIKey is GRYAVDXORXMSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-6-7(9-3)8(10)11-5-2/h4,7H,1,5-6H2,2H3.
What are the key properties of ethyl 2-isocyanopent-4-enoate?
ethyl 2-isocyanopent-4-enoate has a molecular weight of 153.18 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanopent-4-enoate is sourced from PubChem (CID 11205874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).