4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H17BrN2O4 — CID 135479712

IUPAC4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc(Br)c1O
InChIInChI=1S/C18H17BrN2O4/c1-25-13-7-9(6-12(19)16(13)22)8-20-21-17(23)14-10-2-3-11(5-4-10)15(14)18(21)24/h2-3,6-8,10-11,14-15,22H,4-5H2,1H3/b20-8+
InChIKeyQNEWOBXQZVZESB-DNTJNYDQSA-N
MW405.25 g/mol
LogP2.69
Rot. Bonds3

About 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135479712) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135479712
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc(Br)c1O
InChIInChI=1S/C18H17BrN2O4/c1-25-13-7-9(6-12(19)16(13)22)8-20-21-17(23)14-10-2-3-11(5-4-10)15(14)18(21)24/h2-3,6-8,10-11,14-15,22H,4-5H2,1H3/b20-8+
InChIKeyQNEWOBXQZVZESB-DNTJNYDQSA-N
XLogP2.69
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135479712) is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1cc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc(Br)c1O.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is QNEWOBXQZVZESB-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-25-13-7-9(6-12(19)16(13)22)8-20-21-17(23)14-10-2-3-11(5-4-10)15(14)18(21)24/h2-3,6-8,10-11,14-15,22H,4-5H2,1H3/b20-8+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 405.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135479712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).