4-[(4-bromophenyl)methylidene]azepane

C13H16BrN — CID 71276688

IUPAC4-[(4-bromophenyl)methylidene]azepane
SMILESBrc1ccc(C=C2CCCNCC2)cc1
InChIInChI=1S/C13H16BrN/c14-13-5-3-12(4-6-13)10-11-2-1-8-15-9-7-11/h3-6,10,15H,1-2,7-9H2
InChIKeyZEJPCZBRHGHNNJ-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.61
Rot. Bonds1

About 4-[(4-bromophenyl)methylidene]azepane

4-[(4-bromophenyl)methylidene]azepane (PubChem CID 71276688) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylidene]azepane.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylidene]azepane
PubChem CID71276688
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name4-[(4-bromophenyl)methylidene]azepane
SMILESBrc1ccc(C=C2CCCNCC2)cc1
InChIInChI=1S/C13H16BrN/c14-13-5-3-12(4-6-13)10-11-2-1-8-15-9-7-11/h3-6,10,15H,1-2,7-9H2
InChIKeyZEJPCZBRHGHNNJ-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylidene]azepane?
The IUPAC name of 4-[(4-bromophenyl)methylidene]azepane (CID 71276688) is 4-[(4-bromophenyl)methylidene]azepane.
What is the SMILES notation for 4-[(4-bromophenyl)methylidene]azepane?
The canonical SMILES for 4-[(4-bromophenyl)methylidene]azepane is Brc1ccc(C=C2CCCNCC2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methylidene]azepane?
The InChIKey is ZEJPCZBRHGHNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c14-13-5-3-12(4-6-13)10-11-2-1-8-15-9-7-11/h3-6,10,15H,1-2,7-9H2.
What are the key properties of 4-[(4-bromophenyl)methylidene]azepane?
4-[(4-bromophenyl)methylidene]azepane has a molecular weight of 266.18 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylidene]azepane is sourced from PubChem (CID 71276688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).