4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H17IN2O4 — CID 5349555

IUPAC4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)cc(I)c1OC
InChIInChI=1S/C18H17IN2O4/c1-24-13-6-9(5-12(19)16(13)25-2)8-20-21-17(22)14-10-3-4-11(7-10)15(14)18(21)23/h3-6,8,10-11,14-15H,7H2,1-2H3/b20-8+
InChIKeyKQEKJWAOLVLRRF-DNTJNYDQSA-N
MW452.25 g/mol
LogP2.45
Rot. Bonds4

About 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5349555) has the molecular formula C18H17IN2O4 and a molecular weight of 452.25 g/mol. Its IUPAC name is 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5349555
Molecular FormulaC18H17IN2O4
Molecular Weight452.25 g/mol
Exact Mass452.02
IUPAC Name4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)cc(I)c1OC
InChIInChI=1S/C18H17IN2O4/c1-24-13-6-9(5-12(19)16(13)25-2)8-20-21-17(22)14-10-3-4-11(7-10)15(14)18(21)23/h3-6,8,10-11,14-15H,7H2,1-2H3/b20-8+
InChIKeyKQEKJWAOLVLRRF-DNTJNYDQSA-N
XLogP2.45
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5349555) is 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)cc(I)c1OC.
What is the InChIKey of 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KQEKJWAOLVLRRF-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H17IN2O4/c1-24-13-6-9(5-12(19)16(13)25-2)8-20-21-17(22)14-10-3-4-11(7-10)15(14)18(21)23/h3-6,8,10-11,14-15H,7H2,1-2H3/b20-8+.
What are the key properties of 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 452.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5349555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).