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

C16H12BrN3O5 — CID 135411404

IUPAC4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12BrN3O5/c17-10-4-9(14(21)11(5-10)20(24)25)6-18-19-15(22)12-7-1-2-8(3-7)13(12)16(19)23/h1-2,4-8,12-13,21H,3H2/b18-6+
InChIKeyLDQXAOQVUJRIDO-NGYBGAFCSA-N
MW406.19 g/mol
LogP2.20
Rot. Bonds3

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

4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135411404) has the molecular formula C16H12BrN3O5 and a molecular weight of 406.19 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135411404
Molecular FormulaC16H12BrN3O5
Molecular Weight406.19 g/mol
Exact Mass405.00
IUPAC Name4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12BrN3O5/c17-10-4-9(14(21)11(5-10)20(24)25)6-18-19-15(22)12-7-1-2-8(3-7)13(12)16(19)23/h1-2,4-8,12-13,21H,3H2/b18-6+
InChIKeyLDQXAOQVUJRIDO-NGYBGAFCSA-N
XLogP2.20
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135411404) is 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LDQXAOQVUJRIDO-NGYBGAFCSA-N. The full InChI is InChI=1S/C16H12BrN3O5/c17-10-4-9(14(21)11(5-10)20(24)25)6-18-19-15(22)12-7-1-2-8(3-7)13(12)16(19)23/h1-2,4-8,12-13,21H,3H2/b18-6+.
What are the key properties of 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 406.19 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135411404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).