1-(chloromethylidene)pyrrolidin-1-ium perchlorate

C5H9Cl2NO4 — CID 13004354

IUPAC1-(chloromethylidene)pyrrolidin-1-ium perchlorate
SMILESClC=[N+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C5H9ClN.ClHO4/c6-5-7-3-1-2-4-7;2-1(3,4)5/h5H,1-4H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyZGVYUUOKYGNUJW-UHFFFAOYSA-M
MW218.04 g/mol
LogP-3.70
Rot. Bonds

About 1-(chloromethylidene)pyrrolidin-1-ium perchlorate

1-(chloromethylidene)pyrrolidin-1-ium perchlorate (PubChem CID 13004354) has the molecular formula C5H9Cl2NO4 and a molecular weight of 218.04 g/mol. Its IUPAC name is 1-(chloromethylidene)pyrrolidin-1-ium perchlorate.

Molecular Properties

Compound Name1-(chloromethylidene)pyrrolidin-1-ium perchlorate
PubChem CID13004354
Molecular FormulaC5H9Cl2NO4
Molecular Weight218.04 g/mol
Exact Mass216.99
IUPAC Name1-(chloromethylidene)pyrrolidin-1-ium perchlorate
SMILESClC=[N+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C5H9ClN.ClHO4/c6-5-7-3-1-2-4-7;2-1(3,4)5/h5H,1-4H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyZGVYUUOKYGNUJW-UHFFFAOYSA-M
XLogP-3.70
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 5-3.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethylidene)pyrrolidin-1-ium perchlorate?
The IUPAC name of 1-(chloromethylidene)pyrrolidin-1-ium perchlorate (CID 13004354) is 1-(chloromethylidene)pyrrolidin-1-ium perchlorate.
What is the SMILES notation for 1-(chloromethylidene)pyrrolidin-1-ium perchlorate?
The canonical SMILES for 1-(chloromethylidene)pyrrolidin-1-ium perchlorate is ClC=[N+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(chloromethylidene)pyrrolidin-1-ium perchlorate?
The InChIKey is ZGVYUUOKYGNUJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9ClN.ClHO4/c6-5-7-3-1-2-4-7;2-1(3,4)5/h5H,1-4H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(chloromethylidene)pyrrolidin-1-ium perchlorate?
1-(chloromethylidene)pyrrolidin-1-ium perchlorate has a molecular weight of 218.04 g/mol, XLogP of -3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylidene)pyrrolidin-1-ium perchlorate is sourced from PubChem (CID 13004354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).