1-(5-bromo-2-chlorophenyl)-1,4-diazepane

C11H14BrClN2 — CID 64949592

IUPAC1-(5-bromo-2-chlorophenyl)-1,4-diazepane
SMILESClc1ccc(Br)cc1N1CCCNCC1
InChIInChI=1S/C11H14BrClN2/c12-9-2-3-10(13)11(8-9)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2
InChIKeyZQYKKAHCSWXLNU-UHFFFAOYSA-N
MW289.60 g/mol
LogP2.90
Rot. Bonds1

About 1-(5-bromo-2-chlorophenyl)-1,4-diazepane

1-(5-bromo-2-chlorophenyl)-1,4-diazepane (PubChem CID 64949592) has the molecular formula C11H14BrClN2 and a molecular weight of 289.60 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-1,4-diazepane
PubChem CID64949592
Molecular FormulaC11H14BrClN2
Molecular Weight289.60 g/mol
Exact Mass288.00
IUPAC Name1-(5-bromo-2-chlorophenyl)-1,4-diazepane
SMILESClc1ccc(Br)cc1N1CCCNCC1
InChIInChI=1S/C11H14BrClN2/c12-9-2-3-10(13)11(8-9)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2
InChIKeyZQYKKAHCSWXLNU-UHFFFAOYSA-N
XLogP2.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-1,4-diazepane (CID 64949592) is 1-(5-bromo-2-chlorophenyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-1,4-diazepane is Clc1ccc(Br)cc1N1CCCNCC1.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-1,4-diazepane?
The InChIKey is ZQYKKAHCSWXLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2/c12-9-2-3-10(13)11(8-9)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-1,4-diazepane?
1-(5-bromo-2-chlorophenyl)-1,4-diazepane has a molecular weight of 289.60 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-1,4-diazepane is sourced from PubChem (CID 64949592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).