2,2-dimethyl-1-oxidopyrrol-1-ium

C6H9NO — CID 6455422

IUPAC2,2-dimethyl-1-oxidopyrrol-1-ium
SMILESCC1(C)C=CC=[N+]1[O-]
InChIInChI=1S/C6H9NO/c1-6(2)4-3-5-7(6)8/h3-5H,1-2H3
InChIKeyMREIKZMTRKJDCV-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.92
Rot. Bonds

About 2,2-dimethyl-1-oxidopyrrol-1-ium

2,2-dimethyl-1-oxidopyrrol-1-ium (PubChem CID 6455422) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2,2-dimethyl-1-oxidopyrrol-1-ium.

Molecular Properties

Compound Name2,2-dimethyl-1-oxidopyrrol-1-ium
PubChem CID6455422
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2,2-dimethyl-1-oxidopyrrol-1-ium
SMILESCC1(C)C=CC=[N+]1[O-]
InChIInChI=1S/C6H9NO/c1-6(2)4-3-5-7(6)8/h3-5H,1-2H3
InChIKeyMREIKZMTRKJDCV-UHFFFAOYSA-N
XLogP0.92
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-oxidopyrrol-1-ium?
The IUPAC name of 2,2-dimethyl-1-oxidopyrrol-1-ium (CID 6455422) is 2,2-dimethyl-1-oxidopyrrol-1-ium.
What is the SMILES notation for 2,2-dimethyl-1-oxidopyrrol-1-ium?
The canonical SMILES for 2,2-dimethyl-1-oxidopyrrol-1-ium is CC1(C)C=CC=[N+]1[O-].
What is the InChIKey of 2,2-dimethyl-1-oxidopyrrol-1-ium?
The InChIKey is MREIKZMTRKJDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(2)4-3-5-7(6)8/h3-5H,1-2H3.
What are the key properties of 2,2-dimethyl-1-oxidopyrrol-1-ium?
2,2-dimethyl-1-oxidopyrrol-1-ium has a molecular weight of 111.14 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-oxidopyrrol-1-ium is sourced from PubChem (CID 6455422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).