2,5-dimethyl-1H-pyrrol-1-ium

C6H10N+ — CID 59342776

IUPAC2,5-dimethyl-1H-pyrrol-1-ium
SMILESCC1=CC=C(C)[NH2+]1
InChIInChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3/p+1
InChIKeyPAPNRQCYSFBWDI-UHFFFAOYSA-O
MW96.15 g/mol
LogP0.37
Rot. Bonds

About 2,5-dimethyl-1H-pyrrol-1-ium

2,5-dimethyl-1H-pyrrol-1-ium (PubChem CID 59342776) has the molecular formula C6H10N+ and a molecular weight of 96.15 g/mol. Its IUPAC name is 2,5-dimethyl-1H-pyrrol-1-ium.

Molecular Properties

Compound Name2,5-dimethyl-1H-pyrrol-1-ium
PubChem CID59342776
Molecular FormulaC6H10N+
Molecular Weight96.15 g/mol
Exact Mass96.08
IUPAC Name2,5-dimethyl-1H-pyrrol-1-ium
SMILESCC1=CC=C(C)[NH2+]1
InChIInChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3/p+1
InChIKeyPAPNRQCYSFBWDI-UHFFFAOYSA-O
XLogP0.37
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.15
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1H-pyrrol-1-ium?
The IUPAC name of 2,5-dimethyl-1H-pyrrol-1-ium (CID 59342776) is 2,5-dimethyl-1H-pyrrol-1-ium.
What is the SMILES notation for 2,5-dimethyl-1H-pyrrol-1-ium?
The canonical SMILES for 2,5-dimethyl-1H-pyrrol-1-ium is CC1=CC=C(C)[NH2+]1.
What is the InChIKey of 2,5-dimethyl-1H-pyrrol-1-ium?
The InChIKey is PAPNRQCYSFBWDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3/p+1.
What are the key properties of 2,5-dimethyl-1H-pyrrol-1-ium?
2,5-dimethyl-1H-pyrrol-1-ium has a molecular weight of 96.15 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1H-pyrrol-1-ium is sourced from PubChem (CID 59342776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).