1-[bromo(phenyl)methylidene]piperidin-1-ium

C12H15BrN+ — CID 550271

IUPAC1-[bromo(phenyl)methylidene]piperidin-1-ium
SMILESBrC(c1ccccc1)=[N+]1CCCCC1
InChIInChI=1S/C12H15BrN/c13-12(11-7-3-1-4-8-11)14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2/q+1
InChIKeyJVGQJANGKJQOHH-UHFFFAOYSA-N
MW253.16 g/mol
LogP3.02
Rot. Bonds1

About 1-[bromo(phenyl)methylidene]piperidin-1-ium

1-[bromo(phenyl)methylidene]piperidin-1-ium (PubChem CID 550271) has the molecular formula C12H15BrN+ and a molecular weight of 253.16 g/mol. Its IUPAC name is 1-[bromo(phenyl)methylidene]piperidin-1-ium.

Molecular Properties

Compound Name1-[bromo(phenyl)methylidene]piperidin-1-ium
PubChem CID550271
Molecular FormulaC12H15BrN+
Molecular Weight253.16 g/mol
Exact Mass252.04
IUPAC Name1-[bromo(phenyl)methylidene]piperidin-1-ium
SMILESBrC(c1ccccc1)=[N+]1CCCCC1
InChIInChI=1S/C12H15BrN/c13-12(11-7-3-1-4-8-11)14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2/q+1
InChIKeyJVGQJANGKJQOHH-UHFFFAOYSA-N
XLogP3.02
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo(phenyl)methylidene]piperidin-1-ium?
The IUPAC name of 1-[bromo(phenyl)methylidene]piperidin-1-ium (CID 550271) is 1-[bromo(phenyl)methylidene]piperidin-1-ium.
What is the SMILES notation for 1-[bromo(phenyl)methylidene]piperidin-1-ium?
The canonical SMILES for 1-[bromo(phenyl)methylidene]piperidin-1-ium is BrC(c1ccccc1)=[N+]1CCCCC1.
What is the InChIKey of 1-[bromo(phenyl)methylidene]piperidin-1-ium?
The InChIKey is JVGQJANGKJQOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN/c13-12(11-7-3-1-4-8-11)14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2/q+1.
What are the key properties of 1-[bromo(phenyl)methylidene]piperidin-1-ium?
1-[bromo(phenyl)methylidene]piperidin-1-ium has a molecular weight of 253.16 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(phenyl)methylidene]piperidin-1-ium is sourced from PubChem (CID 550271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).