3-bromoazepin-2-one

C6H4BrNO — CID 19048421

IUPAC3-bromoazepin-2-one
SMILESO=c1nccccc1Br
InChIInChI=1S/C6H4BrNO/c7-5-3-1-2-4-8-6(5)9/h1-4H
InChIKeyPTUSUJUIPLIJRK-UHFFFAOYSA-N
MW186.01 g/mol
LogP1.20
Rot. Bonds

About 3-bromoazepin-2-one

3-bromoazepin-2-one (PubChem CID 19048421) has the molecular formula C6H4BrNO and a molecular weight of 186.01 g/mol. Its IUPAC name is 3-bromoazepin-2-one.

Molecular Properties

Compound Name3-bromoazepin-2-one
PubChem CID19048421
Molecular FormulaC6H4BrNO
Molecular Weight186.01 g/mol
Exact Mass184.95
IUPAC Name3-bromoazepin-2-one
SMILESO=c1nccccc1Br
InChIInChI=1S/C6H4BrNO/c7-5-3-1-2-4-8-6(5)9/h1-4H
InChIKeyPTUSUJUIPLIJRK-UHFFFAOYSA-N
XLogP1.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.01
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromoazepin-2-one?
The IUPAC name of 3-bromoazepin-2-one (CID 19048421) is 3-bromoazepin-2-one.
What is the SMILES notation for 3-bromoazepin-2-one?
The canonical SMILES for 3-bromoazepin-2-one is O=c1nccccc1Br.
What is the InChIKey of 3-bromoazepin-2-one?
The InChIKey is PTUSUJUIPLIJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO/c7-5-3-1-2-4-8-6(5)9/h1-4H.
What are the key properties of 3-bromoazepin-2-one?
3-bromoazepin-2-one has a molecular weight of 186.01 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoazepin-2-one is sourced from PubChem (CID 19048421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).