1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid

C12H15NO4 — CID 61291680

IUPAC1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C12H15NO4/c1-8-3-2-6-12(7-8,11(16)17)13-9(14)4-5-10(13)15/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyPJAUSJGQJJPHFB-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.94
Rot. Bonds2

About 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid

1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61291680) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid
PubChem CID61291680
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C12H15NO4/c1-8-3-2-6-12(7-8,11(16)17)13-9(14)4-5-10(13)15/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyPJAUSJGQJJPHFB-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-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
CID 19604116
1-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 19604117
2-(2,5-Dioxopyrrol-1-yl)-2,3-dimethylundecanoic acid
CID 22114221
2-Cyclohexyl-2-(2,5-dioxopyrrol-1-yl)acetic acid
CID 54902244
1-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 61289905
2-Butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 140535209
2-(2,5-Dioxopyrrol-1-yl)-2-methylhexanoic acid
CID 153834147
1-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-4-methylcyclohexane-1-carboxylic acid
CID 55169639
1-(Hexa-2,4-dienoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289956
1-(3-Methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 61290096
1-(2,5-Dioxopyrrol-1-yl)cycloheptane-1-carboxylic acid
CID 61290288
1-(3-Methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carboxylic acid
CID 61290290

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid (CID 61291680) is 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(C(=O)O)(N2C(=O)C=CC2=O)C1.
What is the InChIKey of 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is PJAUSJGQJJPHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-3-2-6-12(7-8,11(16)17)13-9(14)4-5-10(13)15/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid?
1-(2,5-dioxopyrrol-1-yl)-3-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 1-(2,5-dioxopyrrol-1-yl)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).