2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate

C9H15NO2 — CID 7061763

IUPAC2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate
SMILESCC1(C)C=C(C(=O)[O-])C(C)(C)[NH2+]1
InChIInChI=1S/C9H15NO2/c1-8(2)5-6(7(11)12)9(3,4)10-8/h5,10H,1-4H3,(H,11,12)
InChIKeyHQOIHPZSNFLRRG-UHFFFAOYSA-N
MW169.22 g/mol
LogP-1.20
Rot. Bonds1

About 2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate

2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate (PubChem CID 7061763) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate
PubChem CID7061763
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate
SMILESCC1(C)C=C(C(=O)[O-])C(C)(C)[NH2+]1
InChIInChI=1S/C9H15NO2/c1-8(2)5-6(7(11)12)9(3,4)10-8/h5,10H,1-4H3,(H,11,12)
InChIKeyHQOIHPZSNFLRRG-UHFFFAOYSA-N
XLogP-1.20
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate?
The IUPAC name of 2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate (CID 7061763) is 2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate.
What is the SMILES notation for 2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate?
The canonical SMILES for 2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate is CC1(C)C=C(C(=O)[O-])C(C)(C)[NH2+]1.
What is the InChIKey of 2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate?
The InChIKey is HQOIHPZSNFLRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(2)5-6(7(11)12)9(3,4)10-8/h5,10H,1-4H3,(H,11,12).
What are the key properties of 2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate?
2,2,5,5-tetramethyl-1H-pyrrol-1-ium-3-carboxylate has a molecular weight of 169.22 g/mol, XLogP of -1.20, 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-1H-pyrrol-1-ium-3-carboxylate is sourced from PubChem (CID 7061763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).