(2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate

C12H15NO4 — CID 21475583

IUPAC(2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate
SMILESO=C(OCN1C(=O)C=CC1=O)C1CCCCC1
InChIInChI=1S/C12H15NO4/c14-10-6-7-11(15)13(10)8-17-12(16)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeyPVBORIXVWRTHOZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.99
Rot. Bonds3

About (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate

(2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate (PubChem CID 21475583) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate
PubChem CID21475583
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate
SMILESO=C(OCN1C(=O)C=CC1=O)C1CCCCC1
InChIInChI=1S/C12H15NO4/c14-10-6-7-11(15)13(10)8-17-12(16)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeyPVBORIXVWRTHOZ-UHFFFAOYSA-N
XLogP0.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate 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

(2,5-Dioxopyrrol-1-yl) cyclohexanecarboxylate
CID 21650624
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563
Cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione
CID 22568349
(2,5-Dioxopyrrol-1-yl)methyl decanoate
CID 53927270
(2,5-Dioxopyrrol-1-yl)methyl 2-ethylhexanoate
CID 54296249
(2,5-Dioxopyrrol-1-yl)methyl octanoate
CID 54505170
Methyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 71160018
(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl) cyclohexanecarboxylate
CID 88213401
Sodium 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 145754916
Iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 154687929
2-(2,5-Dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate
CID 158288723
3-(2,5-Dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate
CID 170549281

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate?
The IUPAC name of (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate (CID 21475583) is (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate is O=C(OCN1C(=O)C=CC1=O)C1CCCCC1.
What is the InChIKey of (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate?
The InChIKey is PVBORIXVWRTHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-10-6-7-11(15)13(10)8-17-12(16)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2.
What are the key properties of (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate?
(2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate has a molecular weight of 237.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl)methyl cyclohexanecarboxylate is sourced from PubChem (CID 21475583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).