4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H15BrN2O4 — CID 3902336

IUPAC4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1cc(Br)c(O)cc1O
InChIInChI=1S/C17H15BrN2O4/c18-11-5-10(12(21)6-13(11)22)7-19-20-16(23)14-8-1-2-9(4-3-8)15(14)17(20)24/h1-2,5-9,14-15,21-22H,3-4H2
InChIKeyGYVXFQQQJCYEAG-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.39
Rot. Bonds2

About 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 3902336) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID3902336
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1cc(Br)c(O)cc1O
InChIInChI=1S/C17H15BrN2O4/c18-11-5-10(12(21)6-13(11)22)7-19-20-16(23)14-8-1-2-9(4-3-8)15(14)17(20)24/h1-2,5-9,14-15,21-22H,3-4H2
InChIKeyGYVXFQQQJCYEAG-UHFFFAOYSA-N
XLogP2.39
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 3902336) is 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1cc(Br)c(O)cc1O.
What is the InChIKey of 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is GYVXFQQQJCYEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c18-11-5-10(12(21)6-13(11)22)7-19-20-16(23)14-8-1-2-9(4-3-8)15(14)17(20)24/h1-2,5-9,14-15,21-22H,3-4H2.
What are the key properties of 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 391.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 3902336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).