3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C15H22ClN3O2 — CID 645488

IUPAC3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(Cl)C(=O)N(C3CCCCC3)C2=O)CC1
InChIInChI=1S/C15H22ClN3O2/c1-17-7-9-18(10-8-17)13-12(16)14(20)19(15(13)21)11-5-3-2-4-6-11/h11H,2-10H2,1H3
InChIKeyUUJNISKXXQVAEH-UHFFFAOYSA-N
MW311.81 g/mol
LogP1.39
Rot. Bonds2

About 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 645488) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID645488
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(Cl)C(=O)N(C3CCCCC3)C2=O)CC1
InChIInChI=1S/C15H22ClN3O2/c1-17-7-9-18(10-8-17)13-12(16)14(20)19(15(13)21)11-5-3-2-4-6-11/h11H,2-10H2,1H3
InChIKeyUUJNISKXXQVAEH-UHFFFAOYSA-N
XLogP1.39
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 645488) is 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CN1CCN(C2=C(Cl)C(=O)N(C3CCCCC3)C2=O)CC1.
What is the InChIKey of 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is UUJNISKXXQVAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-17-7-9-18(10-8-17)13-12(16)14(20)19(15(13)21)11-5-3-2-4-6-11/h11H,2-10H2,1H3.
What are the key properties of 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 311.81 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-cyclohexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 645488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).