4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid

C12H15NO4 — CID 23325265

IUPAC4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4/c1-12(11(16)17)6-4-8(5-7-12)13-9(14)2-3-10(13)15/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyBKQBEQJZAPINSC-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.94
Rot. Bonds2

About 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid

4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid (PubChem CID 23325265) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
PubChem CID23325265
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4/c1-12(11(16)17)6-4-8(5-7-12)13-9(14)2-3-10(13)15/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyBKQBEQJZAPINSC-UHFFFAOYSA-N
XLogP0.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)methyl)cyclohexane-1-carboxylic acid
CID 23146786
4-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 18512668
4-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 19870282
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63266196
2-(2,5-Dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
CID 83214518
Methyl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
CID 91119957
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 122518917
4-(2,5-Dioxopyrrol-1-yl)-1,2,2-triethylcyclohexane-1-carboxylic acid
CID 123200108
4-[(2,5-Dioxopyrrol-1-yl)methyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 139917274
4-(2,5-Dioxopyrrol-1-yl)cyclohexane-1,3-dicarboxylic acid
CID 140003582
2-[3-(2,5-Dioxopyrrol-1-yl)cyclohexyl]acetic acid
CID 140013757
2-[4-(2,5-Dioxopyrrol-1-yl)cyclohexyl]acetic acid
CID 140013761

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid (CID 23325265) is 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(N2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is BKQBEQJZAPINSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(11(16)17)6-4-8(5-7-12)13-9(14)2-3-10(13)15/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid?
4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 23325265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).