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

C17H14BrN3O5 — CID 135411405

IUPAC4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C17H14BrN3O5/c18-12-6-11(21(25)26)5-10(15(12)22)7-19-20-16(23)13-8-1-2-9(4-3-8)14(13)17(20)24/h1-2,5-9,13-14,22H,3-4H2/b19-7+
InChIKeyQAKRZOFDQHVMJX-FBCYGCLPSA-N
MW420.22 g/mol
LogP2.59
Rot. Bonds3

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

4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135411405) has the molecular formula C17H14BrN3O5 and a molecular weight of 420.22 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135411405
Molecular FormulaC17H14BrN3O5
Molecular Weight420.22 g/mol
Exact Mass419.01
IUPAC Name4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C17H14BrN3O5/c18-12-6-11(21(25)26)5-10(15(12)22)7-19-20-16(23)13-8-1-2-9(4-3-8)14(13)17(20)24/h1-2,5-9,13-14,22H,3-4H2/b19-7+
InChIKeyQAKRZOFDQHVMJX-FBCYGCLPSA-N
XLogP2.59
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 52.59
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'}

Analyze 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135411405) is 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is QAKRZOFDQHVMJX-FBCYGCLPSA-N. The full InChI is InChI=1S/C17H14BrN3O5/c18-12-6-11(21(25)26)5-10(15(12)22)7-19-20-16(23)13-8-1-2-9(4-3-8)14(13)17(20)24/h1-2,5-9,13-14,22H,3-4H2/b19-7+.
What are the key properties of 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 420.22 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135411405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).