4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid

C12H15NO4 — CID 60808087

IUPAC4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1=CC(=O)N(C2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C12H15NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h6,8-9H,2-5H2,1H3,(H,16,17)
InChIKeyIXAJVJFQHVKPCH-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.94
Rot. Bonds2

About 4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid

4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 60808087) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID60808087
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC1=CC(=O)N(C2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C12H15NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h6,8-9H,2-5H2,1H3,(H,16,17)
InChIKeyIXAJVJFQHVKPCH-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 4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid (CID 60808087) is 4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid is CC1=CC(=O)N(C2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is IXAJVJFQHVKPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h6,8-9H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid?
4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-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-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60808087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).