7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione

C12H11BrO3 — CID 14572356

IUPAC7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione
SMILESCc1cc2c(cc1Br)C(=O)CC(=O)C(C)O2
InChIInChI=1S/C12H11BrO3/c1-6-3-12-8(4-9(6)13)11(15)5-10(14)7(2)16-12/h3-4,7H,5H2,1-2H3
InChIKeyPZJVHGLYOGCZRG-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.68
Rot. Bonds

About 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione

7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione (PubChem CID 14572356) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione.

Molecular Properties

Compound Name7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione
PubChem CID14572356
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione
SMILESCc1cc2c(cc1Br)C(=O)CC(=O)C(C)O2
InChIInChI=1S/C12H11BrO3/c1-6-3-12-8(4-9(6)13)11(15)5-10(14)7(2)16-12/h3-4,7H,5H2,1-2H3
InChIKeyPZJVHGLYOGCZRG-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione?
The IUPAC name of 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione (CID 14572356) is 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione.
What is the SMILES notation for 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione?
The canonical SMILES for 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione is Cc1cc2c(cc1Br)C(=O)CC(=O)C(C)O2.
What is the InChIKey of 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione?
The InChIKey is PZJVHGLYOGCZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-6-3-12-8(4-9(6)13)11(15)5-10(14)7(2)16-12/h3-4,7H,5H2,1-2H3.
What are the key properties of 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione?
7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione has a molecular weight of 283.12 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,8-dimethyl-1-benzoxepine-3,5-dione is sourced from PubChem (CID 14572356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).