4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride

C10H17BrClN — CID 3050496

IUPAC4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride
SMILESC=C1CC[N+]2(CCBr)CCCC12.[Cl-]
InChIInChI=1S/C10H17BrN.ClH/c1-9-4-7-12(8-5-11)6-2-3-10(9)12;/h10H,1-8H2;1H/q+1;/p-1
InChIKeyQCXIQKJSPMXRTP-UHFFFAOYSA-M
MW266.61 g/mol
LogP-0.68
Rot. Bonds2

About 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride

4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride (PubChem CID 3050496) has the molecular formula C10H17BrClN and a molecular weight of 266.61 g/mol. Its IUPAC name is 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride.

Molecular Properties

Compound Name4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride
PubChem CID3050496
Molecular FormulaC10H17BrClN
Molecular Weight266.61 g/mol
Exact Mass265.02
IUPAC Name4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride
SMILESC=C1CC[N+]2(CCBr)CCCC12.[Cl-]
InChIInChI=1S/C10H17BrN.ClH/c1-9-4-7-12(8-5-11)6-2-3-10(9)12;/h10H,1-8H2;1H/q+1;/p-1
InChIKeyQCXIQKJSPMXRTP-UHFFFAOYSA-M
XLogP-0.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.61
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride?
The IUPAC name of 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride (CID 3050496) is 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride.
What is the SMILES notation for 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride?
The canonical SMILES for 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride is C=C1CC[N+]2(CCBr)CCCC12.[Cl-].
What is the InChIKey of 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride?
The InChIKey is QCXIQKJSPMXRTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17BrN.ClH/c1-9-4-7-12(8-5-11)6-2-3-10(9)12;/h10H,1-8H2;1H/q+1;/p-1.
What are the key properties of 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride?
4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride has a molecular weight of 266.61 g/mol, XLogP of -0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium chloride is sourced from PubChem (CID 3050496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).