4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile

C17H9Cl2N3O — CID 135488318

IUPAC4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
SMILESN#Cc1ccc(C=C(Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H9Cl2N3O/c18-12-5-6-13-15(8-12)21-16(22-17(13)23)14(19)7-10-1-3-11(9-20)4-2-10/h1-8H,(H,21,22,23)
InChIKeyZBJHZADIJBAMDS-UHFFFAOYSA-N
MW342.19 g/mol
LogP4.19
Rot. Bonds2

About 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile

4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile (PubChem CID 135488318) has the molecular formula C17H9Cl2N3O and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
PubChem CID135488318
Molecular FormulaC17H9Cl2N3O
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
SMILESN#Cc1ccc(C=C(Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H9Cl2N3O/c18-12-5-6-13-15(8-12)21-16(22-17(13)23)14(19)7-10-1-3-11(9-20)4-2-10/h1-8H,(H,21,22,23)
InChIKeyZBJHZADIJBAMDS-UHFFFAOYSA-N
XLogP4.19
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile?
The IUPAC name of 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile (CID 135488318) is 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile?
The canonical SMILES for 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile is N#Cc1ccc(C=C(Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile?
The InChIKey is ZBJHZADIJBAMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2N3O/c18-12-5-6-13-15(8-12)21-16(22-17(13)23)14(19)7-10-1-3-11(9-20)4-2-10/h1-8H,(H,21,22,23).
What are the key properties of 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile?
4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile has a molecular weight of 342.19 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile is sourced from PubChem (CID 135488318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).