3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile

C20H16N2O — CID 11381051

IUPAC3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile
SMILESCC1(C)CC(=O)c2ccc(C#Cc3cccc(C#N)c3)nc2C1
InChIInChI=1S/C20H16N2O/c1-20(2)11-18-17(19(23)12-20)9-8-16(22-18)7-6-14-4-3-5-15(10-14)13-21/h3-5,8-10H,11-12H2,1-2H3
InChIKeyZKOPJTIDGYUNFS-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.51
Rot. Bonds

About 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile

3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile (PubChem CID 11381051) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile
PubChem CID11381051
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile
SMILESCC1(C)CC(=O)c2ccc(C#Cc3cccc(C#N)c3)nc2C1
InChIInChI=1S/C20H16N2O/c1-20(2)11-18-17(19(23)12-20)9-8-16(22-18)7-6-14-4-3-5-15(10-14)13-21/h3-5,8-10H,11-12H2,1-2H3
InChIKeyZKOPJTIDGYUNFS-UHFFFAOYSA-N
XLogP3.51
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile (CID 11381051) is 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile is CC1(C)CC(=O)c2ccc(C#Cc3cccc(C#N)c3)nc2C1.
What is the InChIKey of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile?
The InChIKey is ZKOPJTIDGYUNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c1-20(2)11-18-17(19(23)12-20)9-8-16(22-18)7-6-14-4-3-5-15(10-14)13-21/h3-5,8-10H,11-12H2,1-2H3.
What are the key properties of 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile?
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile has a molecular weight of 300.36 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile is sourced from PubChem (CID 11381051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).