(5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite

C11H12BrNO3 — CID 150472376

IUPAC(5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite
SMILESCOC1C(=O)NCCc2cc(OBr)ccc21
InChIInChI=1S/C11H12BrNO3/c1-15-10-9-3-2-8(16-12)6-7(9)4-5-13-11(10)14/h2-3,6,10H,4-5H2,1H3,(H,13,14)
InChIKeyHSBNDSFZBMQLQZ-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.74
Rot. Bonds2

About (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite

(5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite (PubChem CID 150472376) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite.

Molecular Properties

Compound Name(5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite
PubChem CID150472376
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name(5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite
SMILESCOC1C(=O)NCCc2cc(OBr)ccc21
InChIInChI=1S/C11H12BrNO3/c1-15-10-9-3-2-8(16-12)6-7(9)4-5-13-11(10)14/h2-3,6,10H,4-5H2,1H3,(H,13,14)
InChIKeyHSBNDSFZBMQLQZ-UHFFFAOYSA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]azepan-2-one
CID 43688046
7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 86041696
6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-ol;hydrochloride
CID 90423697
6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
CID 102340504
8-methoxy-5,5-dimethyl-2,3-dihydro-1H-3-benzazepin-4-one
CID 168876558
5-ethyl-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 154454244
6-methoxy-1-naphthalen-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 4019885
7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carbaldehyde
CID 175293128
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648
6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 106543754
8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol
CID 130306818

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite?
The IUPAC name of (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite (CID 150472376) is (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite.
What is the SMILES notation for (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite?
The canonical SMILES for (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite is COC1C(=O)NCCc2cc(OBr)ccc21.
What is the InChIKey of (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite?
The InChIKey is HSBNDSFZBMQLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-15-10-9-3-2-8(16-12)6-7(9)4-5-13-11(10)14/h2-3,6,10H,4-5H2,1H3,(H,13,14).
What are the key properties of (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite?
(5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite has a molecular weight of 286.12 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl) hypobromite is sourced from PubChem (CID 150472376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).