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

C12H18N2O2 — CID 79110657

IUPAC3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione
SMILESCNC1CCC(N2C(=O)C=C(C)C2=O)CC1
InChIInChI=1S/C12H18N2O2/c1-8-7-11(15)14(12(8)16)10-5-3-9(13-2)4-6-10/h7,9-10,13H,3-6H2,1-2H3
InChIKeyKDTPODLWKRTCAR-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.83
Rot. Bonds2

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

3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione (PubChem CID 79110657) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione
PubChem CID79110657
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione
SMILESCNC1CCC(N2C(=O)C=C(C)C2=O)CC1
InChIInChI=1S/C12H18N2O2/c1-8-7-11(15)14(12(8)16)10-5-3-9(13-2)4-6-10/h7,9-10,13H,3-6H2,1-2H3
InChIKeyKDTPODLWKRTCAR-UHFFFAOYSA-N
XLogP0.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione (CID 79110657) is 3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione is CNC1CCC(N2C(=O)C=C(C)C2=O)CC1.
What is the InChIKey of 3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione?
The InChIKey is KDTPODLWKRTCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-7-11(15)14(12(8)16)10-5-3-9(13-2)4-6-10/h7,9-10,13H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione?
3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione has a molecular weight of 222.29 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(methylamino)cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 79110657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).