1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol

C7H12NO+ — CID 20667801

IUPAC1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol
SMILESCC1=C(C)[N+](C)=C(O)C1
InChIInChI=1S/C7H11NO/c1-5-4-7(9)8(3)6(5)2/h4H2,1-3H3/p+1
InChIKeyGFROOFPAUSKOTH-UHFFFAOYSA-O
MW126.18 g/mol
LogP1.28
Rot. Bonds

About 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol

1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol (PubChem CID 20667801) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol.

Molecular Properties

Compound Name1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol
PubChem CID20667801
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Name1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol
SMILESCC1=C(C)[N+](C)=C(O)C1
InChIInChI=1S/C7H11NO/c1-5-4-7(9)8(3)6(5)2/h4H2,1-3H3/p+1
InChIKeyGFROOFPAUSKOTH-UHFFFAOYSA-O
XLogP1.28
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol?
The IUPAC name of 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol (CID 20667801) is 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol.
What is the SMILES notation for 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol?
The canonical SMILES for 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol is CC1=C(C)[N+](C)=C(O)C1.
What is the InChIKey of 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol?
The InChIKey is GFROOFPAUSKOTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO/c1-5-4-7(9)8(3)6(5)2/h4H2,1-3H3/p+1.
What are the key properties of 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol?
1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol has a molecular weight of 126.18 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-3H-pyrrol-1-ium-2-ol is sourced from PubChem (CID 20667801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).