9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C11H12BrNO2 — CID 82233529

IUPAC9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(Br)c2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C11H12BrNO2/c1-7-5-8(12)11-9(6-7)13(2)10(14)3-4-15-11/h5-6H,3-4H2,1-2H3
InChIKeyZZGYTEWHNRDWKN-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.50
Rot. Bonds

About 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82233529) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82233529
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc(Br)c2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C11H12BrNO2/c1-7-5-8(12)11-9(6-7)13(2)10(14)3-4-15-11/h5-6H,3-4H2,1-2H3
InChIKeyZZGYTEWHNRDWKN-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82233529) is 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1cc(Br)c2c(c1)N(C)C(=O)CCO2.
What is the InChIKey of 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is ZZGYTEWHNRDWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7-5-8(12)11-9(6-7)13(2)10(14)3-4-15-11/h5-6H,3-4H2,1-2H3.
What are the key properties of 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 270.13 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82233529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).