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

C16H13BrN2O4 — CID 2892015

IUPAC4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc(Br)c(O)cc1O
InChIInChI=1S/C16H13BrN2O4/c17-10-4-9(11(20)5-12(10)21)6-18-19-15(22)13-7-1-2-8(3-7)14(13)16(19)23/h1-2,4-8,13-14,20-21H,3H2
InChIKeyPOKZOMZXZUKMTB-UHFFFAOYSA-N
MW377.19 g/mol
LogP2.00
Rot. Bonds2

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

4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2892015) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2892015
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Name4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc(Br)c(O)cc1O
InChIInChI=1S/C16H13BrN2O4/c17-10-4-9(11(20)5-12(10)21)6-18-19-15(22)13-7-1-2-8(3-7)14(13)16(19)23/h1-2,4-8,13-14,20-21H,3H2
InChIKeyPOKZOMZXZUKMTB-UHFFFAOYSA-N
XLogP2.00
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.00
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[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2892015) is 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc(Br)c(O)cc1O.
What is the InChIKey of 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is POKZOMZXZUKMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c17-10-4-9(11(20)5-12(10)21)6-18-19-15(22)13-7-1-2-8(3-7)14(13)16(19)23/h1-2,4-8,13-14,20-21H,3H2.
What are the key properties of 4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 377.19 g/mol, XLogP of 2.00, 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[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2892015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).