4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid

C12H16NO4+ — CID 18512668

IUPAC4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
SMILESC[N+]1(C2CCC(C(=O)O)CC2)C(=O)C=CC1=O
InChIInChI=1S/C12H15NO4/c1-13(10(14)6-7-11(13)15)9-4-2-8(3-5-9)12(16)17/h6-9H,2-5H2,1H3/p+1
InChIKeyMJIOTXMZEOTLDO-UHFFFAOYSA-O
MW238.26 g/mol
LogP0.70
Rot. Bonds2

About 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid

4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 18512668) has the molecular formula C12H16NO4+ and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
PubChem CID18512668
Molecular FormulaC12H16NO4+
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
SMILESC[N+]1(C2CCC(C(=O)O)CC2)C(=O)C=CC1=O
InChIInChI=1S/C12H15NO4/c1-13(10(14)6-7-11(13)15)9-4-2-8(3-5-9)12(16)17/h6-9H,2-5H2,1H3/p+1
InChIKeyMJIOTXMZEOTLDO-UHFFFAOYSA-O
XLogP0.70
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 ≤ 50.70
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

4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
4-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 19870282
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
CID 22395215
4-(2,5-Dioxopyrrol-1-yl)-1-sulfocyclohexane-1-carboxylic acid
CID 22620675
4-(2,5-Dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
CID 23325265
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
(2,5-Dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)cyclohexanecarboxylate
CID 59459672
3-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63042764
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63266196
2-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 64817617
Methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
CID 91119957
4-(2,5-Dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid
CID 123200108

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid (CID 18512668) is 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid is C[N+]1(C2CCC(C(=O)O)CC2)C(=O)C=CC1=O.
What is the InChIKey of 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is MJIOTXMZEOTLDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15NO4/c1-13(10(14)6-7-11(13)15)9-4-2-8(3-5-9)12(16)17/h6-9H,2-5H2,1H3/p+1.
What are the key properties of 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid?
4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18512668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).