2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile

C17H13N3O2 — CID 135675763

IUPAC2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13N3O2/c1-11(22-15-9-5-2-6-12(15)10-18)16-19-14-8-4-3-7-13(14)17(21)20-16/h2-9,11H,1H3,(H,19,20,21)
InChIKeyWODZFVLVGFRWML-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.93
Rot. Bonds3

About 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile

2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile (PubChem CID 135675763) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile
PubChem CID135675763
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13N3O2/c1-11(22-15-9-5-2-6-12(15)10-18)16-19-14-8-4-3-7-13(14)17(21)20-16/h2-9,11H,1H3,(H,19,20,21)
InChIKeyWODZFVLVGFRWML-UHFFFAOYSA-N
XLogP2.93
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 135560860
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
2-(dimethoxymethyl)-3H-quinazolin-4-one
CID 135453675
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate
CID 135890278
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
CID 135831951
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-methylphenoxy)acetate
CID 135797209
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
2-[(1R)-1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767554
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile (CID 135675763) is 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile is CC(Oc1ccccc1C#N)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile?
The InChIKey is WODZFVLVGFRWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-11(22-15-9-5-2-6-12(15)10-18)16-19-14-8-4-3-7-13(14)17(21)20-16/h2-9,11H,1H3,(H,19,20,21).
What are the key properties of 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile?
2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile has a molecular weight of 291.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-oxo-3H-quinazolin-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 135675763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).