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

C12H15NO4 — CID 11548799

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h5-6,8-9H,1-4,7H2,(H,16,17)
InChIKeyLQILVUYCDHSGEU-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.80
Rot. Bonds3

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

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 11548799) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID11548799
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h5-6,8-9H,1-4,7H2,(H,16,17)
InChIKeyLQILVUYCDHSGEU-UHFFFAOYSA-N
XLogP0.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
1-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)methyl)cyclohexane-1-carboxylic acid
CID 23146786
N-[4-(-Carboxycyclohexylmethyl)]maleamidic Acid
CID 24786937
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
Pyrrolidin-1-yl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 58185086
Cyclohexanecarboxylic acid, 4-[[[(2Z)-3-carboxy-1-oxo-2-propen-1-yl]amino]methyl]-, trans-
CID 2055304
4-[(3-Carboxyprop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 6612336
(2,5-Dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
4-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 18512668
4-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 19870282
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;pyrrolidine-2,5-dione
CID 21664220
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 11548799) is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LQILVUYCDHSGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h5-6,8-9H,1-4,7H2,(H,16,17).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.80, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11548799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).