7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one

C11H12BrNO — CID 86041696

IUPAC7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESCC1C(=O)NCCc2ccc(Br)cc21
InChIInChI=1S/C11H12BrNO/c1-7-10-6-9(12)3-2-8(10)4-5-13-11(7)14/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChIKeyRRTYTIPGPMVRDG-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.22
Rot. Bonds

About 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one

7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one (PubChem CID 86041696) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one.

Molecular Properties

Compound Name7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one
PubChem CID86041696
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESCC1C(=O)NCCc2ccc(Br)cc21
InChIInChI=1S/C11H12BrNO/c1-7-10-6-9(12)3-2-8(10)4-5-13-11(7)14/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChIKeyRRTYTIPGPMVRDG-UHFFFAOYSA-N
XLogP2.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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6-bromo-2,3-dihydro-1H-indene-1-carbaldehyde
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5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 22312263
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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The IUPAC name of 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one (CID 86041696) is 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one.
What is the SMILES notation for 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The canonical SMILES for 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one is CC1C(=O)NCCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The InChIKey is RRTYTIPGPMVRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-7-10-6-9(12)3-2-8(10)4-5-13-11(7)14/h2-3,6-7H,4-5H2,1H3,(H,13,14).
What are the key properties of 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one?
7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one has a molecular weight of 254.13 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-1,2,3,5-tetrahydro-3-benzazepin-4-one is sourced from PubChem (CID 86041696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).