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

C16H18N2O4 — CID 19968757

IUPAC3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C2CCC(N3C(=O)C=C(C)C3=O)CC2)C1=O
InChIInChI=1S/C16H18N2O4/c1-9-7-13(19)17(15(9)21)11-3-5-12(6-4-11)18-14(20)8-10(2)16(18)22/h7-8,11-12H,3-6H2,1-2H3
InChIKeyFODXRSQOVXQCSW-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.93
Rot. Bonds2

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

3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione (PubChem CID 19968757) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione
PubChem CID19968757
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C2CCC(N3C(=O)C=C(C)C3=O)CC2)C1=O
InChIInChI=1S/C16H18N2O4/c1-9-7-13(19)17(15(9)21)11-3-5-12(6-4-11)18-14(20)8-10(2)16(18)22/h7-8,11-12H,3-6H2,1-2H3
InChIKeyFODXRSQOVXQCSW-UHFFFAOYSA-N
XLogP0.93
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.93
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-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione (CID 19968757) is 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione is CC1=CC(=O)N(C2CCC(N3C(=O)C=C(C)C3=O)CC2)C1=O.
What is the InChIKey of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione?
The InChIKey is FODXRSQOVXQCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9-7-13(19)17(15(9)21)11-3-5-12(6-4-11)18-14(20)8-10(2)16(18)22/h7-8,11-12H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione?
3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione has a molecular weight of 302.33 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 19968757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).