2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile

C19H17N5O — CID 168607913

IUPAC2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc2c1CN(C1CCCCC1)C2=O
InChIInChI=1S/C19H17N5O/c20-9-13(10-21)18(11-22)23-17-8-4-7-15-16(17)12-24(19(15)25)14-5-2-1-3-6-14/h4,7-8,14,23H,1-3,5-6,12H2
InChIKeyVWWNDGOGNAJJDA-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.21
Rot. Bonds3

About 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607913) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168607913
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc2c1CN(C1CCCCC1)C2=O
InChIInChI=1S/C19H17N5O/c20-9-13(10-21)18(11-22)23-17-8-4-7-15-16(17)12-24(19(15)25)14-5-2-1-3-6-14/h4,7-8,14,23H,1-3,5-6,12H2
InChIKeyVWWNDGOGNAJJDA-UHFFFAOYSA-N
XLogP3.21
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168607913) is 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cccc2c1CN(C1CCCCC1)C2=O.
What is the InChIKey of 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is VWWNDGOGNAJJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c20-9-13(10-21)18(11-22)23-17-8-4-7-15-16(17)12-24(19(15)25)14-5-2-1-3-6-14/h4,7-8,14,23H,1-3,5-6,12H2.
What are the key properties of 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).