pyrrolizin-4-ium perchlorate

C7H6ClNO4 — CID 88691155

IUPACpyrrolizin-4-ium perchlorate
SMILESC1=CC2=CC=C[N+]2=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C7H6N.ClHO4/c1-3-7-4-2-6-8(7)5-1;2-1(3,4)5/h1-6H;(H,2,3,4,5)/q+1;/p-1
InChIKeyYUBIFBJXPKOUTC-UHFFFAOYSA-M
MW203.58 g/mol
LogP-3.71
Rot. Bonds

About pyrrolizin-4-ium perchlorate

pyrrolizin-4-ium perchlorate (PubChem CID 88691155) has the molecular formula C7H6ClNO4 and a molecular weight of 203.58 g/mol. Its IUPAC name is pyrrolizin-4-ium perchlorate.

Molecular Properties

Compound Namepyrrolizin-4-ium perchlorate
PubChem CID88691155
Molecular FormulaC7H6ClNO4
Molecular Weight203.58 g/mol
Exact Mass203.00
IUPAC Namepyrrolizin-4-ium perchlorate
SMILESC1=CC2=CC=C[N+]2=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C7H6N.ClHO4/c1-3-7-4-2-6-8(7)5-1;2-1(3,4)5/h1-6H;(H,2,3,4,5)/q+1;/p-1
InChIKeyYUBIFBJXPKOUTC-UHFFFAOYSA-M
XLogP-3.71
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.58
LogP ≤ 5-3.71
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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Related Compounds

Pyrrolizin-4-ium
CID 21192104
Pyrrolizin-4-ium bromide
CID 142725194
Pyrrolizin-4-ium chloride
CID 142725200
Hydrogen sulfate;pyrrolizin-4-ium
CID 172859410
Pyrrolizin-4-ium;sulfinatooxysulfonyl sulfate
CID 175102481

Frequently Asked Questions

What is the IUPAC name of pyrrolizin-4-ium perchlorate?
The IUPAC name of pyrrolizin-4-ium perchlorate (CID 88691155) is pyrrolizin-4-ium perchlorate.
What is the SMILES notation for pyrrolizin-4-ium perchlorate?
The canonical SMILES for pyrrolizin-4-ium perchlorate is C1=CC2=CC=C[N+]2=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of pyrrolizin-4-ium perchlorate?
The InChIKey is YUBIFBJXPKOUTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N.ClHO4/c1-3-7-4-2-6-8(7)5-1;2-1(3,4)5/h1-6H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of pyrrolizin-4-ium perchlorate?
pyrrolizin-4-ium perchlorate has a molecular weight of 203.58 g/mol, XLogP of -3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolizin-4-ium perchlorate is sourced from PubChem (CID 88691155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).