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

C13H17NO4 — CID 122518917

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17NO4/c1-13(12(17)18)6-4-9(5-7-13)8-14-10(15)2-3-11(14)16/h2-3,9H,4-8H2,1H3,(H,17,18)
InChIKeyAREOORUMVGYCCC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.19
Rot. Bonds3

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

4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 122518917) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID122518917
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17NO4/c1-13(12(17)18)6-4-9(5-7-13)8-14-10(15)2-3-11(14)16/h2-3,9H,4-8H2,1H3,(H,17,18)
InChIKeyAREOORUMVGYCCC-UHFFFAOYSA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid (CID 122518917) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is AREOORUMVGYCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(12(17)18)6-4-9(5-7-13)8-14-10(15)2-3-11(14)16/h2-3,9H,4-8H2,1H3,(H,17,18).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.19, 3 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)methyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 122518917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).