2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile

C15H19N3O3 — CID 107728338

IUPAC2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H19N3O3/c1-15(2,10-16)18-7-5-17(6-8-18)14(21)11-3-4-12(19)13(20)9-11/h3-4,9,19-20H,5-8H2,1-2H3
InChIKeyGCFQQQUAJMMGKY-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.16
Rot. Bonds2

About 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile

2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 107728338) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID107728338
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H19N3O3/c1-15(2,10-16)18-7-5-17(6-8-18)14(21)11-3-4-12(19)13(20)9-11/h3-4,9,19-20H,5-8H2,1-2H3
InChIKeyGCFQQQUAJMMGKY-UHFFFAOYSA-N
XLogP1.16
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile (CID 107728338) is 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(C(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is GCFQQQUAJMMGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,10-16)18-7-5-17(6-8-18)14(21)11-3-4-12(19)13(20)9-11/h3-4,9,19-20H,5-8H2,1-2H3.
What are the key properties of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 289.34 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 107728338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).