7-(2-bromophenyl)-1,4-diazepan-5-one

C11H13BrN2O — CID 82305416

IUPAC7-(2-bromophenyl)-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2Br)NCCN1
InChIInChI=1S/C11H13BrN2O/c12-9-4-2-1-3-8(9)10-7-11(15)14-6-5-13-10/h1-4,10,13H,5-7H2,(H,14,15)
InChIKeyDVWGLMLRNKFLEE-UHFFFAOYSA-N
MW269.14 g/mol
LogP1.60
Rot. Bonds1

About 7-(2-bromophenyl)-1,4-diazepan-5-one

7-(2-bromophenyl)-1,4-diazepan-5-one (PubChem CID 82305416) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 7-(2-bromophenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-(2-bromophenyl)-1,4-diazepan-5-one
PubChem CID82305416
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name7-(2-bromophenyl)-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2Br)NCCN1
InChIInChI=1S/C11H13BrN2O/c12-9-4-2-1-3-8(9)10-7-11(15)14-6-5-13-10/h1-4,10,13H,5-7H2,(H,14,15)
InChIKeyDVWGLMLRNKFLEE-UHFFFAOYSA-N
XLogP1.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bromophenyl)-1,4-diazepan-5-one?
The IUPAC name of 7-(2-bromophenyl)-1,4-diazepan-5-one (CID 82305416) is 7-(2-bromophenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 7-(2-bromophenyl)-1,4-diazepan-5-one?
The canonical SMILES for 7-(2-bromophenyl)-1,4-diazepan-5-one is O=C1CC(c2ccccc2Br)NCCN1.
What is the InChIKey of 7-(2-bromophenyl)-1,4-diazepan-5-one?
The InChIKey is DVWGLMLRNKFLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c12-9-4-2-1-3-8(9)10-7-11(15)14-6-5-13-10/h1-4,10,13H,5-7H2,(H,14,15).
What are the key properties of 7-(2-bromophenyl)-1,4-diazepan-5-one?
7-(2-bromophenyl)-1,4-diazepan-5-one has a molecular weight of 269.14 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromophenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 82305416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).