1,1-dimethyl-2,5-dihydropyrrol-1-ium

C6H12N+ — CID 19037197

IUPAC1,1-dimethyl-2,5-dihydropyrrol-1-ium
SMILESC[N+]1(C)CC=CC1
InChIInChI=1S/C6H12N/c1-7(2)5-3-4-6-7/h3-4H,5-6H2,1-2H3/q+1
InChIKeyCZCMLQCDJWUCIF-UHFFFAOYSA-N
MW98.17 g/mol
LogP0.63
Rot. Bonds

About 1,1-dimethyl-2,5-dihydropyrrol-1-ium

1,1-dimethyl-2,5-dihydropyrrol-1-ium (PubChem CID 19037197) has the molecular formula C6H12N+ and a molecular weight of 98.17 g/mol. Its IUPAC name is 1,1-dimethyl-2,5-dihydropyrrol-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-2,5-dihydropyrrol-1-ium
PubChem CID19037197
Molecular FormulaC6H12N+
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC Name1,1-dimethyl-2,5-dihydropyrrol-1-ium
SMILESC[N+]1(C)CC=CC1
InChIInChI=1S/C6H12N/c1-7(2)5-3-4-6-7/h3-4H,5-6H2,1-2H3/q+1
InChIKeyCZCMLQCDJWUCIF-UHFFFAOYSA-N
XLogP0.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2,5-dihydropyrrol-1-ium?
The IUPAC name of 1,1-dimethyl-2,5-dihydropyrrol-1-ium (CID 19037197) is 1,1-dimethyl-2,5-dihydropyrrol-1-ium.
What is the SMILES notation for 1,1-dimethyl-2,5-dihydropyrrol-1-ium?
The canonical SMILES for 1,1-dimethyl-2,5-dihydropyrrol-1-ium is C[N+]1(C)CC=CC1.
What is the InChIKey of 1,1-dimethyl-2,5-dihydropyrrol-1-ium?
The InChIKey is CZCMLQCDJWUCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N/c1-7(2)5-3-4-6-7/h3-4H,5-6H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-2,5-dihydropyrrol-1-ium?
1,1-dimethyl-2,5-dihydropyrrol-1-ium has a molecular weight of 98.17 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2,5-dihydropyrrol-1-ium is sourced from PubChem (CID 19037197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).