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

C13H17NO4 — CID 79525055

IUPAC4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1=CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C13H17NO4/c1-8-6-11(15)14(12(8)16)7-9-2-4-10(5-3-9)13(17)18/h6,9-10H,2-5,7H2,1H3,(H,17,18)
InChIKeyXTGGIZZMSCVBFZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.19
Rot. Bonds3

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

4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525055) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID79525055
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1=CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C13H17NO4/c1-8-6-11(15)14(12(8)16)7-9-2-4-10(5-3-9)13(17)18/h6,9-10H,2-5,7H2,1H3,(H,17,18)
InChIKeyXTGGIZZMSCVBFZ-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-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-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
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563
Cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione
CID 22568349
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
7-(3-Methyl-2,5-dioxopyrrol-1-yl)heptanoic acid
CID 43167723
11-(3-Methyl-2,5-dioxopyrrol-1-yl)undecanoic acid
CID 54225527
3-(3-Methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 55146344
9-(3-Methyl-2,5-dioxopyrrol-1-yl)nonanoic acid
CID 57039645
13-(3-Methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 57133023
12-(3-Methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid
CID 57185085
8-(3-Methyl-2,5-dioxopyrrol-1-yl)octanoic acid
CID 57309520

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 79525055) is 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is CC1=CC(=O)N(CC2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XTGGIZZMSCVBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-6-11(15)14(12(8)16)7-9-2-4-10(5-3-9)13(17)18/h6,9-10H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-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-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).