1-(chloromethylidene)pyrrolidin-1-ium

C5H9ClN+ — CID 13004353

IUPAC1-(chloromethylidene)pyrrolidin-1-ium
SMILESClC=[N+]1CCCC1
InChIInChI=1S/C5H9ClN/c6-5-7-3-1-2-4-7/h5H,1-4H2/q+1
InChIKeyVBPUIHNQCSBUNF-UHFFFAOYSA-N
MW118.59 g/mol
LogP1.06
Rot. Bonds

About 1-(chloromethylidene)pyrrolidin-1-ium

1-(chloromethylidene)pyrrolidin-1-ium (PubChem CID 13004353) has the molecular formula C5H9ClN+ and a molecular weight of 118.59 g/mol. Its IUPAC name is 1-(chloromethylidene)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-(chloromethylidene)pyrrolidin-1-ium
PubChem CID13004353
Molecular FormulaC5H9ClN+
Molecular Weight118.59 g/mol
Exact Mass118.04
IUPAC Name1-(chloromethylidene)pyrrolidin-1-ium
SMILESClC=[N+]1CCCC1
InChIInChI=1S/C5H9ClN/c6-5-7-3-1-2-4-7/h5H,1-4H2/q+1
InChIKeyVBPUIHNQCSBUNF-UHFFFAOYSA-N
XLogP1.06
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.59
LogP ≤ 51.06
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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Related Compounds

N-chloromethylpyrrolidine
CID 11446472
Pyrrolidinium, 1-methylene-, chloride
CID 11789188
1-Methylidenepyrrolidin-1-ium
CID 11789189
1-(Dichloromethylidene)pyrrolidin-1-ium chloride
CID 14987960
1-(Chloromethyl)pyrrolidine;hydrochloride
CID 11446471
1-(Chloromethyl)-1-methylpyrrolidin-1-ium
CID 14043350
1-(Dichloromethylidene)pyrrolidin-1-ium
CID 14987961
1-Methanidylidenepyrrolidin-1-ium
CID 15465626
1-(Chloromethylidene)pyrrolidin-1-ium chloride
CID 20248460
1,1-Bis(chloromethyl)pyrrolidin-1-ium
CID 171730328
1-(Chloromethyl)pyrrolidine;hydrobromide
CID 173063472
1-(Chloromethylidene)pyrrolidin-1-ium perchlorate
CID 13004354

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylidene)pyrrolidin-1-ium?
The IUPAC name of 1-(chloromethylidene)pyrrolidin-1-ium (CID 13004353) is 1-(chloromethylidene)pyrrolidin-1-ium.
What is the SMILES notation for 1-(chloromethylidene)pyrrolidin-1-ium?
The canonical SMILES for 1-(chloromethylidene)pyrrolidin-1-ium is ClC=[N+]1CCCC1.
What is the InChIKey of 1-(chloromethylidene)pyrrolidin-1-ium?
The InChIKey is VBPUIHNQCSBUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClN/c6-5-7-3-1-2-4-7/h5H,1-4H2/q+1.
What are the key properties of 1-(chloromethylidene)pyrrolidin-1-ium?
1-(chloromethylidene)pyrrolidin-1-ium has a molecular weight of 118.59 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylidene)pyrrolidin-1-ium is sourced from PubChem (CID 13004353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).