2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide

C9H15N2O2+ — CID 6424243

IUPAC2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide
SMILESCC1(C)C=C(C(N)=O)C(C)(C)[N+]1=O
InChIInChI=1S/C9H14N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h5H,1-4H3,(H-,10,12)/p+1
InChIKeySSXFGYOPEKRZHL-UHFFFAOYSA-O
MW183.23 g/mol
LogP0.75
Rot. Bonds1

About 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide

2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide (PubChem CID 6424243) has the molecular formula C9H15N2O2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide
PubChem CID6424243
Molecular FormulaC9H15N2O2+
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide
SMILESCC1(C)C=C(C(N)=O)C(C)(C)[N+]1=O
InChIInChI=1S/C9H14N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h5H,1-4H3,(H-,10,12)/p+1
InChIKeySSXFGYOPEKRZHL-UHFFFAOYSA-O
XLogP0.75
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide?
The IUPAC name of 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide (CID 6424243) is 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide.
What is the SMILES notation for 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide?
The canonical SMILES for 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide is CC1(C)C=C(C(N)=O)C(C)(C)[N+]1=O.
What is the InChIKey of 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide?
The InChIKey is SSXFGYOPEKRZHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h5H,1-4H3,(H-,10,12)/p+1.
What are the key properties of 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide?
2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide has a molecular weight of 183.23 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-1-oxopyrrol-1-ium-3-carboxamide is sourced from PubChem (CID 6424243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).