7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine

C12H16BrNO — CID 104523687

IUPAC7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine
SMILESCc1cc(Br)cc2c1OC(C)(C)CCN2
InChIInChI=1S/C12H16BrNO/c1-8-6-9(13)7-10-11(8)15-12(2,3)4-5-14-10/h6-7,14H,4-5H2,1-3H3
InChIKeyALIALLJXKNZRDY-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.73
Rot. Bonds

About 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine

7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine (PubChem CID 104523687) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine.

Molecular Properties

Compound Name7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine
PubChem CID104523687
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine
SMILESCc1cc(Br)cc2c1OC(C)(C)CCN2
InChIInChI=1S/C12H16BrNO/c1-8-6-9(13)7-10-11(8)15-12(2,3)4-5-14-10/h6-7,14H,4-5H2,1-3H3
InChIKeyALIALLJXKNZRDY-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2,2,8-trimethyl-3H-chromen-4-one
CID 64696216
6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
CID 113422628
2,2-dimethyl-4,5-dihydro-3H-benzo[i][1,5]benzoxazepine
CID 113422620
6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine
CID 104523658
7-bromo-4,4-dimethyl-2,3-dihydro-1H-quinoline
CID 10752520
6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
CID 104523654
6-bromo-8-ethyl-2,2-dimethyl-3,4-dihydrochromene
CID 45255786
1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 84643146
3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline
CID 107582306
5-bromo-3,3,7-trimethyl-1,2-dihydroindole
CID 79016325
2,2,4,5,7-pentamethyl-3H-1-benzofuran
CID 19047070
6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde
CID 130050805

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
The IUPAC name of 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine (CID 104523687) is 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine.
What is the SMILES notation for 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
The canonical SMILES for 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine is Cc1cc(Br)cc2c1OC(C)(C)CCN2.
What is the InChIKey of 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
The InChIKey is ALIALLJXKNZRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-8-6-9(13)7-10-11(8)15-12(2,3)4-5-14-10/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine has a molecular weight of 270.17 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine is sourced from PubChem (CID 104523687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).