4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H13BrN2O3 — CID 2865193

IUPAC4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C16H13BrN2O3/c17-11-3-4-12(20)10(6-11)7-18-19-15(21)13-8-1-2-9(5-8)14(13)16(19)22/h1-4,6-9,13-14,20H,5H2
InChIKeyRBZDTQLAQDWVSS-UHFFFAOYSA-N
MW361.20 g/mol
LogP2.30
Rot. Bonds2

About 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2865193) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2865193
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C16H13BrN2O3/c17-11-3-4-12(20)10(6-11)7-18-19-15(21)13-8-1-2-9(5-8)14(13)16(19)22/h1-4,6-9,13-14,20H,5H2
InChIKeyRBZDTQLAQDWVSS-UHFFFAOYSA-N
XLogP2.30
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2865193) is 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc(Br)ccc1O.
What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RBZDTQLAQDWVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-11-3-4-12(20)10(6-11)7-18-19-15(21)13-8-1-2-9(5-8)14(13)16(19)22/h1-4,6-9,13-14,20H,5H2.
What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 361.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2865193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).