(2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile

C15H16N2O — CID 762378

IUPAC(2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile
SMILESN#C/C(C(=O)c1ccccc1)=C1/CCCCCN1
InChIInChI=1S/C15H16N2O/c16-11-13(14-9-5-2-6-10-17-14)15(18)12-7-3-1-4-8-12/h1,3-4,7-8,17H,2,5-6,9-10H2/b14-13+
InChIKeyNYFISKWSOTYSIX-BUHFOSPRSA-N
MW240.31 g/mol
LogP2.81
Rot. Bonds2

About (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile

(2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile (PubChem CID 762378) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile
PubChem CID762378
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile
SMILESN#C/C(C(=O)c1ccccc1)=C1/CCCCCN1
InChIInChI=1S/C15H16N2O/c16-11-13(14-9-5-2-6-10-17-14)15(18)12-7-3-1-4-8-12/h1,3-4,7-8,17H,2,5-6,9-10H2/b14-13+
InChIKeyNYFISKWSOTYSIX-BUHFOSPRSA-N
XLogP2.81
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile?
The IUPAC name of (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile (CID 762378) is (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile is N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1.
What is the InChIKey of (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile?
The InChIKey is NYFISKWSOTYSIX-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H16N2O/c16-11-13(14-9-5-2-6-10-17-14)15(18)12-7-3-1-4-8-12/h1,3-4,7-8,17H,2,5-6,9-10H2/b14-13+.
What are the key properties of (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile?
(2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile has a molecular weight of 240.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(azepan-2-ylidene)-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 762378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).