2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile

C20H12N4O — CID 135420594

IUPAC2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc2cccnc2c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H12N4O/c21-12-15(10-13-7-8-14-4-3-9-22-18(14)11-13)19-23-17-6-2-1-5-16(17)20(25)24-19/h1-11H,(H,23,24,25)
InChIKeyLIJJTRQWMTUHPT-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.54
Rot. Bonds2

About 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile

2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile (PubChem CID 135420594) has the molecular formula C20H12N4O and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile
PubChem CID135420594
Molecular FormulaC20H12N4O
Molecular Weight324.34 g/mol
Exact Mass324.10
IUPAC Name2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc2cccnc2c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H12N4O/c21-12-15(10-13-7-8-14-4-3-9-22-18(14)11-13)19-23-17-6-2-1-5-16(17)20(25)24-19/h1-11H,(H,23,24,25)
InChIKeyLIJJTRQWMTUHPT-UHFFFAOYSA-N
XLogP3.54
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136781684
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
deca-1,2,3,4,5,6,7,8,9-nonaene;hepta-1,2,3,4,5,6-hexaene;4-oxo-N-[(E)-quinolin-7-ylmethylideneamino]-3H-quinazoline-2-carboxamide
CID 176528007

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile?
The IUPAC name of 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile (CID 135420594) is 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile.
What is the SMILES notation for 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile?
The canonical SMILES for 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile is N#CC(=Cc1ccc2cccnc2c1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile?
The InChIKey is LIJJTRQWMTUHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O/c21-12-15(10-13-7-8-14-4-3-9-22-18(14)11-13)19-23-17-6-2-1-5-16(17)20(25)24-19/h1-11H,(H,23,24,25).
What are the key properties of 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile?
2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile has a molecular weight of 324.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3H-quinazolin-2-yl)-3-quinolin-7-ylprop-2-enenitrile is sourced from PubChem (CID 135420594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).