2-methylpyrrolidin-1-ium tetrafluoroborate

C5H12BF4N — CID 87457788

IUPAC2-methylpyrrolidin-1-ium tetrafluoroborate
SMILESCC1CCC[NH2+]1.F[B-](F)(F)F
InChIInChI=1S/C5H11N.BF4/c1-5-3-2-4-6-5;2-1(3,4)5/h5-6H,2-4H2,1H3;/q;-1/p+1
InChIKeyMERVZNDRBDYZDB-UHFFFAOYSA-O
MW172.96 g/mol
LogP1.03
Rot. Bonds

About 2-methylpyrrolidin-1-ium tetrafluoroborate

2-methylpyrrolidin-1-ium tetrafluoroborate (PubChem CID 87457788) has the molecular formula C5H12BF4N and a molecular weight of 172.96 g/mol. Its IUPAC name is 2-methylpyrrolidin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name2-methylpyrrolidin-1-ium tetrafluoroborate
PubChem CID87457788
Molecular FormulaC5H12BF4N
Molecular Weight172.96 g/mol
Exact Mass173.10
IUPAC Name2-methylpyrrolidin-1-ium tetrafluoroborate
SMILESCC1CCC[NH2+]1.F[B-](F)(F)F
InChIInChI=1S/C5H11N.BF4/c1-5-3-2-4-6-5;2-1(3,4)5/h5-6H,2-4H2,1H3;/q;-1/p+1
InChIKeyMERVZNDRBDYZDB-UHFFFAOYSA-O
XLogP1.03
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.96
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpyrrolidin-1-ium tetrafluoroborate?
The IUPAC name of 2-methylpyrrolidin-1-ium tetrafluoroborate (CID 87457788) is 2-methylpyrrolidin-1-ium tetrafluoroborate.
What is the SMILES notation for 2-methylpyrrolidin-1-ium tetrafluoroborate?
The canonical SMILES for 2-methylpyrrolidin-1-ium tetrafluoroborate is CC1CCC[NH2+]1.F[B-](F)(F)F.
What is the InChIKey of 2-methylpyrrolidin-1-ium tetrafluoroborate?
The InChIKey is MERVZNDRBDYZDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11N.BF4/c1-5-3-2-4-6-5;2-1(3,4)5/h5-6H,2-4H2,1H3;/q;-1/p+1.
What are the key properties of 2-methylpyrrolidin-1-ium tetrafluoroborate?
2-methylpyrrolidin-1-ium tetrafluoroborate has a molecular weight of 172.96 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyrrolidin-1-ium tetrafluoroborate is sourced from PubChem (CID 87457788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).