1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione

C14H18INO3 — CID 131982648

IUPAC1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
SMILESO=C(CCI)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C14H18INO3/c15-8-7-12(17)11-3-1-10(2-4-11)9-16-13(18)5-6-14(16)19/h5-6,10-11H,1-4,7-9H2
InChIKeyWPAHESHVJWOSBU-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.11
Rot. Bonds5

About 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione

1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione (PubChem CID 131982648) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
PubChem CID131982648
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Name1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
SMILESO=C(CCI)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C14H18INO3/c15-8-7-12(17)11-3-1-10(2-4-11)9-16-13(18)5-6-14(16)19/h5-6,10-11H,1-4,7-9H2
InChIKeyWPAHESHVJWOSBU-UHFFFAOYSA-N
XLogP2.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione 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 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione (CID 131982648) is 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione is O=C(CCI)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione?
The InChIKey is WPAHESHVJWOSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c15-8-7-12(17)11-3-1-10(2-4-11)9-16-13(18)5-6-14(16)19/h5-6,10-11H,1-4,7-9H2.
What are the key properties of 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione?
1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione has a molecular weight of 375.21 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-iodopropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 131982648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).