7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione

C9H8BrNO2 — CID 142619125

IUPAC7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
SMILESO=C1CCC2(C=CC(=O)C(Br)=C2)N1
InChIInChI=1S/C9H8BrNO2/c10-6-5-9(3-1-7(6)12)4-2-8(13)11-9/h1,3,5H,2,4H2,(H,11,13)
InChIKeyFXSDFAGQQKKLSU-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.05
Rot. Bonds

About 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione

7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione (PubChem CID 142619125) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione.

Molecular Properties

Compound Name7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
PubChem CID142619125
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione
SMILESO=C1CCC2(C=CC(=O)C(Br)=C2)N1
InChIInChI=1S/C9H8BrNO2/c10-6-5-9(3-1-7(6)12)4-2-8(13)11-9/h1,3,5H,2,4H2,(H,11,13)
InChIKeyFXSDFAGQQKKLSU-UHFFFAOYSA-N
XLogP1.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione?
The IUPAC name of 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione (CID 142619125) is 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione.
What is the SMILES notation for 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione?
The canonical SMILES for 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione is O=C1CCC2(C=CC(=O)C(Br)=C2)N1.
What is the InChIKey of 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione?
The InChIKey is FXSDFAGQQKKLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-6-5-9(3-1-7(6)12)4-2-8(13)11-9/h1,3,5H,2,4H2,(H,11,13).
What are the key properties of 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione?
7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione has a molecular weight of 242.07 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-azaspiro[4.5]deca-6,9-diene-2,8-dione is sourced from PubChem (CID 142619125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).