3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C18H11ClFN3O — CID 135456239

IUPAC3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3c(F)cccc3Cl)[nH]c(=O)c2c1
InChIInChI=1S/C18H11ClFN3O/c1-10-5-6-16-13(7-10)18(24)23-17(22-16)11(9-21)8-12-14(19)3-2-4-15(12)20/h2-8H,1H3,(H,22,23,24)
InChIKeyOAXSRXLPKHSZPS-UHFFFAOYSA-N
MW339.76 g/mol
LogP4.09
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135456239) has the molecular formula C18H11ClFN3O and a molecular weight of 339.76 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135456239
Molecular FormulaC18H11ClFN3O
Molecular Weight339.76 g/mol
Exact Mass339.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3c(F)cccc3Cl)[nH]c(=O)c2c1
InChIInChI=1S/C18H11ClFN3O/c1-10-5-6-16-13(7-10)18(24)23-17(22-16)11(9-21)8-12-14(19)3-2-4-15(12)20/h2-8H,1H3,(H,22,23,24)
InChIKeyOAXSRXLPKHSZPS-UHFFFAOYSA-N
XLogP4.09
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454440
3-(2-methoxyphenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400143
3-(2-chloro-8-methoxyquinolin-3-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135449643
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 135508694
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135488659
(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537219
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 135448620
(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536388
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
2-(7-methyl-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 135413284

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135456239) is 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3c(F)cccc3Cl)[nH]c(=O)c2c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is OAXSRXLPKHSZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O/c1-10-5-6-16-13(7-10)18(24)23-17(22-16)11(9-21)8-12-14(19)3-2-4-15(12)20/h2-8H,1H3,(H,22,23,24).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 339.76 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135456239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).