methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate

C8H9ClINO2 — CID 129166863

IUPACmethyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate
SMILESC=N/C(Cl)=C(C(=O)OC)\C(I)=C/C
InChIInChI=1S/C8H9ClINO2/c1-4-5(10)6(7(9)11-2)8(12)13-3/h4H,2H2,1,3H3/b5-4+,7-6+
InChIKeyJKRADHNWIOHLKU-YTXTXJHMSA-N
MW313.52 g/mol
LogP2.65
Rot. Bonds3

About methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate

methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate (PubChem CID 129166863) has the molecular formula C8H9ClINO2 and a molecular weight of 313.52 g/mol. Its IUPAC name is methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate
PubChem CID129166863
Molecular FormulaC8H9ClINO2
Molecular Weight313.52 g/mol
Exact Mass312.94
IUPAC Namemethyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate
SMILESC=N/C(Cl)=C(C(=O)OC)\C(I)=C/C
InChIInChI=1S/C8H9ClINO2/c1-4-5(10)6(7(9)11-2)8(12)13-3/h4H,2H2,1,3H3/b5-4+,7-6+
InChIKeyJKRADHNWIOHLKU-YTXTXJHMSA-N
XLogP2.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.52
LogP ≤ 52.65
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate?
The IUPAC name of methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate (CID 129166863) is methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate.
What is the SMILES notation for methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate?
The canonical SMILES for methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate is C=N/C(Cl)=C(C(=O)OC)\C(I)=C/C.
What is the InChIKey of methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate?
The InChIKey is JKRADHNWIOHLKU-YTXTXJHMSA-N. The full InChI is InChI=1S/C8H9ClINO2/c1-4-5(10)6(7(9)11-2)8(12)13-3/h4H,2H2,1,3H3/b5-4+,7-6+.
What are the key properties of methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate?
methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate has a molecular weight of 313.52 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-2-[chloro-(methylideneamino)methylidene]-3-iodopent-3-enoate is sourced from PubChem (CID 129166863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).