4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile

C13H17N3O2 — CID 63267149

IUPAC4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
SMILESCC1=C(C)C(=O)N(C2(C#N)CCN(C)CC2)C1=O
InChIInChI=1S/C13H17N3O2/c1-9-10(2)12(18)16(11(9)17)13(8-14)4-6-15(3)7-5-13/h4-7H2,1-3H3
InChIKeyOPTJRKZMLPRWRL-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.68
Rot. Bonds1

About 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile

4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile (PubChem CID 63267149) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
PubChem CID63267149
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
SMILESCC1=C(C)C(=O)N(C2(C#N)CCN(C)CC2)C1=O
InChIInChI=1S/C13H17N3O2/c1-9-10(2)12(18)16(11(9)17)13(8-14)4-6-15(3)7-5-13/h4-7H2,1-3H3
InChIKeyOPTJRKZMLPRWRL-UHFFFAOYSA-N
XLogP0.68
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.68
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 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile?
The IUPAC name of 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile (CID 63267149) is 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile is CC1=C(C)C(=O)N(C2(C#N)CCN(C)CC2)C1=O.
What is the InChIKey of 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile?
The InChIKey is OPTJRKZMLPRWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-10(2)12(18)16(11(9)17)13(8-14)4-6-15(3)7-5-13/h4-7H2,1-3H3.
What are the key properties of 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile?
4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 63267149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).