3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile

C15H17N3O2 — CID 82346825

IUPAC3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile
SMILESCc1ccc(N2CC(=O)N(CCC#N)C(=O)C2)cc1C
InChIInChI=1S/C15H17N3O2/c1-11-4-5-13(8-12(11)2)17-9-14(19)18(7-3-6-16)15(20)10-17/h4-5,8H,3,7,9-10H2,1-2H3
InChIKeyXNXILQGIVDUUPO-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.39
Rot. Bonds3

About 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile

3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile (PubChem CID 82346825) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile
PubChem CID82346825
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile
SMILESCc1ccc(N2CC(=O)N(CCC#N)C(=O)C2)cc1C
InChIInChI=1S/C15H17N3O2/c1-11-4-5-13(8-12(11)2)17-9-14(19)18(7-3-6-16)15(20)10-17/h4-5,8H,3,7,9-10H2,1-2H3
InChIKeyXNXILQGIVDUUPO-UHFFFAOYSA-N
XLogP1.39
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile (CID 82346825) is 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile is Cc1ccc(N2CC(=O)N(CCC#N)C(=O)C2)cc1C.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile?
The InChIKey is XNXILQGIVDUUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11-4-5-13(8-12(11)2)17-9-14(19)18(7-3-6-16)15(20)10-17/h4-5,8H,3,7,9-10H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile?
3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile has a molecular weight of 271.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile is sourced from PubChem (CID 82346825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).