8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine

C11H14BrNO — CID 82232741

IUPAC8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine
SMILESCC1(C)CNc2ccc(Br)cc2OC1
InChIInChI=1S/C11H14BrNO/c1-11(2)6-13-9-4-3-8(12)5-10(9)14-7-11/h3-5,13H,6-7H2,1-2H3
InChIKeyWQOZIKCBQLERLC-UHFFFAOYSA-N
MW256.14 g/mol
LogP3.28
Rot. Bonds

About 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine

8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine (PubChem CID 82232741) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine
PubChem CID82232741
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine
SMILESCC1(C)CNc2ccc(Br)cc2OC1
InChIInChI=1S/C11H14BrNO/c1-11(2)6-13-9-4-3-8(12)5-10(9)14-7-11/h3-5,13H,6-7H2,1-2H3
InChIKeyWQOZIKCBQLERLC-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine (CID 82232741) is 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine is CC1(C)CNc2ccc(Br)cc2OC1.
What is the InChIKey of 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
The InChIKey is WQOZIKCBQLERLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-11(2)6-13-9-4-3-8(12)5-10(9)14-7-11/h3-5,13H,6-7H2,1-2H3.
What are the key properties of 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine has a molecular weight of 256.14 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 82232741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).