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

C15H12N2O5 — CID 3125325

IUPAC4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C15H12N2O5/c18-11-6-9(17(21)22)3-4-10(11)16-14(19)12-7-1-2-8(5-7)13(12)15(16)20/h1-4,6-8,12-13,18H,5H2
InChIKeyOWIRASZRJZHFER-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.61
Rot. Bonds2

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

4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3125325) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3125325
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C15H12N2O5/c18-11-6-9(17(21)22)3-4-10(11)16-14(19)12-7-1-2-8(5-7)13(12)15(16)20/h1-4,6-8,12-13,18H,5H2
InChIKeyOWIRASZRJZHFER-UHFFFAOYSA-N
XLogP1.61
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3125325) is 4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OWIRASZRJZHFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-11-6-9(17(21)22)3-4-10(11)16-14(19)12-7-1-2-8(5-7)13(12)15(16)20/h1-4,6-8,12-13,18H,5H2.
What are the key properties of 4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 300.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3125325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).