(2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile

C16H16N4O — CID 2415684

IUPAC(2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESN#C/C(C(=O)N1CCCCC1)=C1/N=C(N)c2ccccc21
InChIInChI=1S/C16H16N4O/c17-10-13(16(21)20-8-4-1-5-9-20)14-11-6-2-3-7-12(11)15(18)19-14/h2-3,6-7H,1,4-5,8-9H2,(H2,18,19)/b14-13-
InChIKeyAUNAKSYUWPTWJD-YPKPFQOOSA-N
MW280.33 g/mol
LogP1.65
Rot. Bonds1

About (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile

(2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile (PubChem CID 2415684) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile
PubChem CID2415684
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name(2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESN#C/C(C(=O)N1CCCCC1)=C1/N=C(N)c2ccccc21
InChIInChI=1S/C16H16N4O/c17-10-13(16(21)20-8-4-1-5-9-20)14-11-6-2-3-7-12(11)15(18)19-14/h2-3,6-7H,1,4-5,8-9H2,(H2,18,19)/b14-13-
InChIKeyAUNAKSYUWPTWJD-YPKPFQOOSA-N
XLogP1.65
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile?
The IUPAC name of (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile (CID 2415684) is (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile.
What is the SMILES notation for (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile?
The canonical SMILES for (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile is N#C/C(C(=O)N1CCCCC1)=C1/N=C(N)c2ccccc21.
What is the InChIKey of (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile?
The InChIKey is AUNAKSYUWPTWJD-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H16N4O/c17-10-13(16(21)20-8-4-1-5-9-20)14-11-6-2-3-7-12(11)15(18)19-14/h2-3,6-7H,1,4-5,8-9H2,(H2,18,19)/b14-13-.
What are the key properties of (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile?
(2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile has a molecular weight of 280.33 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-aminoisoindol-1-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile is sourced from PubChem (CID 2415684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).