2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid

C6H9NO3 — CID 12037079

IUPAC2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid
SMILESCC1(C(=O)O)CCC=[N+]1[O-]
InChIInChI=1S/C6H9NO3/c1-6(5(8)9)3-2-4-7(6)10/h4H,2-3H2,1H3,(H,8,9)
InChIKeyQHSWDTIJMXEPJS-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.20
Rot. Bonds1

About 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid

2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid (PubChem CID 12037079) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid
PubChem CID12037079
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid
SMILESCC1(C(=O)O)CCC=[N+]1[O-]
InChIInChI=1S/C6H9NO3/c1-6(5(8)9)3-2-4-7(6)10/h4H,2-3H2,1H3,(H,8,9)
InChIKeyQHSWDTIJMXEPJS-UHFFFAOYSA-N
XLogP0.20
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.20
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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Related Compounds

3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 67446336
2-Methyl-3,4-dihydropyrrole-2-carboxylic acid
CID 91365567
N-(1-carboxy-2-methylbutyl)ethanimine oxide
CID 134986185
(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 91819835
Methyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 11744877
4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 76225648
(2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 101221776
CID 162327272
CID 162327272
Ethyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 178050500
2-Methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 21632432
2-(Ethylideneamino)-2-methylpentanoic acid
CID 21718716
1-hydroxy-3,4-dihydro-2H-pyrrol-1-ium-2-carboxylic acid
CID 44464342

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid?
The IUPAC name of 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid (CID 12037079) is 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid is CC1(C(=O)O)CCC=[N+]1[O-].
What is the InChIKey of 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid?
The InChIKey is QHSWDTIJMXEPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-6(5(8)9)3-2-4-7(6)10/h4H,2-3H2,1H3,(H,8,9).
What are the key properties of 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid?
2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid has a molecular weight of 143.14 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylic acid is sourced from PubChem (CID 12037079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).