3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile

C11H11N3O — CID 121224563

IUPAC3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile
SMILESN#CCCC1NC(=O)c2ccccc2N1
InChIInChI=1S/C11H11N3O/c12-7-3-6-10-13-9-5-2-1-4-8(9)11(15)14-10/h1-2,4-5,10,13H,3,6H2,(H,14,15)
InChIKeyPMQPDTDYYYVIQD-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.47
Rot. Bonds2

About 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile

3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile (PubChem CID 121224563) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile
PubChem CID121224563
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile
SMILESN#CCCC1NC(=O)c2ccccc2N1
InChIInChI=1S/C11H11N3O/c12-7-3-6-10-13-9-5-2-1-4-8(9)11(15)14-10/h1-2,4-5,10,13H,3,6H2,(H,14,15)
InChIKeyPMQPDTDYYYVIQD-UHFFFAOYSA-N
XLogP1.47
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile
CID 130030624
3-(3-cyclopropyl-4-oxo-1,2-dihydroquinazolin-2-yl)propanenitrile
CID 102220984
3-[N-methyl-4-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)anilino]propanenitrile
CID 47006447
3-[N-methyl-4-[(2R)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]anilino]propanenitrile
CID 94178554
2-[(3-phenoxyphenoxy)methyl]-2,3-dihydro-1H-quinazolin-4-one
CID 57177449
3-oxo-1,2-dihydroindole-2-carbonitrile
CID 133058296
2-[3-[4-(4-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1H-quinazolin-4-one
CID 135202018
3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile
CID 135747128
4-oxo-2,3-dihydro-1H-quinazoline-2-sulfonamide
CID 67605247
2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile
CID 6624322
(2S)-2-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1H-quinazolin-4-one
CID 94548593
6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile
CID 134813042

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile?
The IUPAC name of 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile (CID 121224563) is 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile.
What is the SMILES notation for 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile?
The canonical SMILES for 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile is N#CCCC1NC(=O)c2ccccc2N1.
What is the InChIKey of 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile?
The InChIKey is PMQPDTDYYYVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c12-7-3-6-10-13-9-5-2-1-4-8(9)11(15)14-10/h1-2,4-5,10,13H,3,6H2,(H,14,15).
What are the key properties of 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile?
3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile has a molecular weight of 201.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)propanenitrile is sourced from PubChem (CID 121224563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).