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

C13H15NO5 — CID 57263483

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid
SMILESO=CC1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H15NO5/c15-8-13(12(18)19)5-3-9(4-6-13)7-14-10(16)1-2-11(14)17/h1-2,8-9H,3-7H2,(H,18,19)
InChIKeyPYXRGXUNIURRSP-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.37
Rot. Bonds4

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

4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid (PubChem CID 57263483) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid
PubChem CID57263483
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid
SMILESO=CC1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H15NO5/c15-8-13(12(18)19)5-3-9(4-6-13)7-14-10(16)1-2-11(14)17/h1-2,8-9H,3-7H2,(H,18,19)
InChIKeyPYXRGXUNIURRSP-UHFFFAOYSA-N
XLogP0.37
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-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

Related Compounds

4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
1-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)methyl)cyclohexane-1-carboxylic acid
CID 23146786
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid
CID 67530987
1-Carbamoyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 69296392
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal
CID 87834759
4-[[Formyl(prop-2-enoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 88879077
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 122518917
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde
CID 142287589
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;propane
CID 144296324
4-[[[(Z)-but-2-enoyl]-formylamino]methyl]cyclohexane-1-carboxylic acid
CID 153547005

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid (CID 57263483) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid is O=CC1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid?
The InChIKey is PYXRGXUNIURRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-8-13(12(18)19)5-3-9(4-6-13)7-14-10(16)1-2-11(14)17/h1-2,8-9H,3-7H2,(H,18,19).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57263483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).