1-methylpyrrolidin-1-ium formate

C6H13NO2 — CID 68634301

IUPAC1-methylpyrrolidin-1-ium formate
SMILESC[NH+]1CCCC1.O=C[O-]
InChIInChI=1S/C5H11N.CH2O2/c1-6-4-2-3-5-6;2-1-3/h2-5H2,1H3;1H,(H,2,3)
InChIKeyXMFMKZLJCLKXOL-UHFFFAOYSA-N
MW131.18 g/mol
LogP-2.34
Rot. Bonds

About 1-methylpyrrolidin-1-ium formate

1-methylpyrrolidin-1-ium formate (PubChem CID 68634301) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 1-methylpyrrolidin-1-ium formate.

Molecular Properties

Compound Name1-methylpyrrolidin-1-ium formate
PubChem CID68634301
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name1-methylpyrrolidin-1-ium formate
SMILESC[NH+]1CCCC1.O=C[O-]
InChIInChI=1S/C5H11N.CH2O2/c1-6-4-2-3-5-6;2-1-3/h2-5H2,1H3;1H,(H,2,3)
InChIKeyXMFMKZLJCLKXOL-UHFFFAOYSA-N
XLogP-2.34
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-2.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidin-1-ium formate?
The IUPAC name of 1-methylpyrrolidin-1-ium formate (CID 68634301) is 1-methylpyrrolidin-1-ium formate.
What is the SMILES notation for 1-methylpyrrolidin-1-ium formate?
The canonical SMILES for 1-methylpyrrolidin-1-ium formate is C[NH+]1CCCC1.O=C[O-].
What is the InChIKey of 1-methylpyrrolidin-1-ium formate?
The InChIKey is XMFMKZLJCLKXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.CH2O2/c1-6-4-2-3-5-6;2-1-3/h2-5H2,1H3;1H,(H,2,3).
What are the key properties of 1-methylpyrrolidin-1-ium formate?
1-methylpyrrolidin-1-ium formate has a molecular weight of 131.18 g/mol, XLogP of -2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-1-ium formate is sourced from PubChem (CID 68634301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).