1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid

C12H16NO4+ — CID 19604117

IUPAC1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
SMILESC[N+]1(C2(C(=O)O)CCCCC2)C(=O)C=CC1=O
InChIInChI=1S/C12H15NO4/c1-13(9(14)5-6-10(13)15)12(11(16)17)7-3-2-4-8-12/h5-6H,2-4,7-8H2,1H3/p+1
InChIKeyYGHNCXYUJRYPOL-UHFFFAOYSA-O
MW238.26 g/mol
LogP0.84
Rot. Bonds2

About 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid

1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 19604117) has the molecular formula C12H16NO4+ and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
PubChem CID19604117
Molecular FormulaC12H16NO4+
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
SMILESC[N+]1(C2(C(=O)O)CCCCC2)C(=O)C=CC1=O
InChIInChI=1S/C12H15NO4/c1-13(9(14)5-6-10(13)15)12(11(16)17)7-3-2-4-8-12/h5-6H,2-4,7-8H2,1H3/p+1
InChIKeyYGHNCXYUJRYPOL-UHFFFAOYSA-O
XLogP0.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Maleimidoundecanoic acid
CID 18477222
1-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
CID 19604116
2-(2,5-Dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-Dioxopyrrol-1-yl)nonanoic acid
CID 22114212
2-(2,5-Dioxopyrrol-1-yl)heptanoic acid
CID 22114215
2-(2,5-Dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid
CID 22114221
2-(2,5-Dioxopyrrol-1-yl)dodecanoic acid
CID 22114224
Cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione
CID 22568349
1-(2,5-Dioxopyrrolidin-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 22568639
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
2-Cyclohexyl-2-(2,5-dioxopyrrol-1-yl)acetic acid
CID 54902244
2-(3-Methyl-2,5-dioxopyrrol-1-yl)heptanoic acid
CID 57041475

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid (CID 19604117) is 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid is C[N+]1(C2(C(=O)O)CCCCC2)C(=O)C=CC1=O.
What is the InChIKey of 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is YGHNCXYUJRYPOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15NO4/c1-13(9(14)5-6-10(13)15)12(11(16)17)7-3-2-4-8-12/h5-6H,2-4,7-8H2,1H3/p+1.
What are the key properties of 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid?
1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19604117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).