1-(2-bromo-4-chlorophenyl)azepane-2,7-dione

C12H11BrClNO2 — CID 81274115

IUPAC1-(2-bromo-4-chlorophenyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1ccc(Cl)cc1Br
InChIInChI=1S/C12H11BrClNO2/c13-9-7-8(14)5-6-10(9)15-11(16)3-1-2-4-12(15)17/h5-7H,1-4H2
InChIKeyGOGFHZLHANFTJF-UHFFFAOYSA-N
MW316.58 g/mol
LogP3.54
Rot. Bonds1

About 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione

1-(2-bromo-4-chlorophenyl)azepane-2,7-dione (PubChem CID 81274115) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)azepane-2,7-dione
PubChem CID81274115
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name1-(2-bromo-4-chlorophenyl)azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1c1ccc(Cl)cc1Br
InChIInChI=1S/C12H11BrClNO2/c13-9-7-8(14)5-6-10(9)15-11(16)3-1-2-4-12(15)17/h5-7H,1-4H2
InChIKeyGOGFHZLHANFTJF-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione (CID 81274115) is 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione is O=C1CCCCC(=O)N1c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione?
The InChIKey is GOGFHZLHANFTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO2/c13-9-7-8(14)5-6-10(9)15-11(16)3-1-2-4-12(15)17/h5-7H,1-4H2.
What are the key properties of 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione?
1-(2-bromo-4-chlorophenyl)azepane-2,7-dione has a molecular weight of 316.58 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)azepane-2,7-dione is sourced from PubChem (CID 81274115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).