2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

C18H9ClN3O3- — CID 135847743

IUPAC2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESN#Cc1ccc(/C=C(\Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H10ClN3O3/c19-14(7-10-1-3-11(9-20)4-2-10)16-21-15-8-12(18(24)25)5-6-13(15)17(23)22-16/h1-8H,(H,24,25)(H,21,22,23)/p-1/b14-7-
InChIKeyCXVIYIVAWFFXPG-AUWJEWJLSA-M
MW350.74 g/mol
LogP1.90
Rot. Bonds3

About 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135847743) has the molecular formula C18H9ClN3O3- and a molecular weight of 350.74 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135847743
Molecular FormulaC18H9ClN3O3-
Molecular Weight350.74 g/mol
Exact Mass350.03
IUPAC Name2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESN#Cc1ccc(/C=C(\Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H10ClN3O3/c19-14(7-10-1-3-11(9-20)4-2-10)16-21-15-8-12(18(24)25)5-6-13(15)17(23)22-16/h1-8H,(H,24,25)(H,21,22,23)/p-1/b14-7-
InChIKeyCXVIYIVAWFFXPG-AUWJEWJLSA-M
XLogP1.90
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzonitrile
CID 135488318
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135847734
2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135745942
2-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135725634
2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789434
methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309548
methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135736499
methyl 2-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135991489
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135789452
4-[(Z)-2-chloro-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)ethenyl]-N-methylbenzamide
CID 137306501
7-chloro-2-[(Z)-1-chloro-2-(3,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847774
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135452327

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135847743) is 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is N#Cc1ccc(/C=C(\Cl)c2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is CXVIYIVAWFFXPG-AUWJEWJLSA-M. The full InChI is InChI=1S/C18H10ClN3O3/c19-14(7-10-1-3-11(9-20)4-2-10)16-21-15-8-12(18(24)25)5-6-13(15)17(23)22-16/h1-8H,(H,24,25)(H,21,22,23)/p-1/b14-7-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 350.74 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135847743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).