ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate

C10H14INO2 — CID 155472200

IUPACethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate
SMILESCC/N=C/C=C\C(=C/I)C(=O)OCC
InChIInChI=1S/C10H14INO2/c1-3-12-7-5-6-9(8-11)10(13)14-4-2/h5-8H,3-4H2,1-2H3/b6-5-,9-8+,12-7+
InChIKeyWATCJLHJRORNCI-HRKLNCCPSA-N
MW307.13 g/mol
LogP2.52
Rot. Bonds5

About ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate

ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate (PubChem CID 155472200) has the molecular formula C10H14INO2 and a molecular weight of 307.13 g/mol. Its IUPAC name is ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate.

Molecular Properties

Compound Nameethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate
PubChem CID155472200
Molecular FormulaC10H14INO2
Molecular Weight307.13 g/mol
Exact Mass307.01
IUPAC Nameethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate
SMILESCC/N=C/C=C\C(=C/I)C(=O)OCC
InChIInChI=1S/C10H14INO2/c1-3-12-7-5-6-9(8-11)10(13)14-4-2/h5-8H,3-4H2,1-2H3/b6-5-,9-8+,12-7+
InChIKeyWATCJLHJRORNCI-HRKLNCCPSA-N
XLogP2.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate?
The IUPAC name of ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate (CID 155472200) is ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate.
What is the SMILES notation for ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate?
The canonical SMILES for ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate is CC/N=C/C=C\C(=C/I)C(=O)OCC.
What is the InChIKey of ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate?
The InChIKey is WATCJLHJRORNCI-HRKLNCCPSA-N. The full InChI is InChI=1S/C10H14INO2/c1-3-12-7-5-6-9(8-11)10(13)14-4-2/h5-8H,3-4H2,1-2H3/b6-5-,9-8+,12-7+.
What are the key properties of ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate?
ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate has a molecular weight of 307.13 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2E)-5-ethylimino-2-(iodomethylidene)pent-3-enoate is sourced from PubChem (CID 155472200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).