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

C12H15NO4 — CID 83214518

IUPAC2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1N1C(=O)C=CC1=O
InChIInChI=1S/C12H15NO4/c1-12(11(16)17)7-3-2-4-8(12)13-9(14)5-6-10(13)15/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyBRKDIPPKLFIGGV-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.94
Rot. Bonds2

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

2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83214518) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
PubChem CID83214518
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1N1C(=O)C=CC1=O
InChIInChI=1S/C12H15NO4/c1-12(11(16)17)7-3-2-4-8(12)13-9(14)5-6-10(13)15/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyBRKDIPPKLFIGGV-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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid (CID 83214518) is 2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is BRKDIPPKLFIGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(11(16)17)7-3-2-4-8(12)13-9(14)5-6-10(13)15/h5-6,8H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid?
2-(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 2-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).