2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium

C11H16BrN2+ — CID 123406326

IUPAC2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium
SMILESC=[N+]1C=C(CN2CCCC2)C=CC1Br
InChIInChI=1S/C11H16BrN2/c1-13-8-10(4-5-11(13)12)9-14-6-2-3-7-14/h4-5,8,11H,1-3,6-7,9H2/q+1
InChIKeyIMXNDDFVGPOHFK-UHFFFAOYSA-N
MW256.17 g/mol
LogP1.97
Rot. Bonds2

About 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium

2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium (PubChem CID 123406326) has the molecular formula C11H16BrN2+ and a molecular weight of 256.17 g/mol. Its IUPAC name is 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium.

Molecular Properties

Compound Name2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium
PubChem CID123406326
Molecular FormulaC11H16BrN2+
Molecular Weight256.17 g/mol
Exact Mass255.05
IUPAC Name2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium
SMILESC=[N+]1C=C(CN2CCCC2)C=CC1Br
InChIInChI=1S/C11H16BrN2/c1-13-8-10(4-5-11(13)12)9-14-6-2-3-7-14/h4-5,8,11H,1-3,6-7,9H2/q+1
InChIKeyIMXNDDFVGPOHFK-UHFFFAOYSA-N
XLogP1.97
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium?
The IUPAC name of 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium (CID 123406326) is 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium.
What is the SMILES notation for 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium?
The canonical SMILES for 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium is C=[N+]1C=C(CN2CCCC2)C=CC1Br.
What is the InChIKey of 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium?
The InChIKey is IMXNDDFVGPOHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN2/c1-13-8-10(4-5-11(13)12)9-14-6-2-3-7-14/h4-5,8,11H,1-3,6-7,9H2/q+1.
What are the key properties of 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium?
2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium has a molecular weight of 256.17 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methylidene-5-(pyrrolidin-1-ylmethyl)-2H-pyridin-1-ium is sourced from PubChem (CID 123406326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).