3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile

C13H8ClN3O3 — CID 107810702

IUPAC3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)NC(=O)C3(CC3)C2=O)c(Cl)c1
InChIInChI=1S/C13H8ClN3O3/c14-8-5-7(6-15)1-2-9(8)17-11(19)13(3-4-13)10(18)16-12(17)20/h1-2,5H,3-4H2,(H,16,18,20)
InChIKeyRFVMUUWCHOVVRY-UHFFFAOYSA-N
MW289.68 g/mol
LogP1.57
Rot. Bonds1

About 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile

3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile (PubChem CID 107810702) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile
PubChem CID107810702
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)NC(=O)C3(CC3)C2=O)c(Cl)c1
InChIInChI=1S/C13H8ClN3O3/c14-8-5-7(6-15)1-2-9(8)17-11(19)13(3-4-13)10(18)16-12(17)20/h1-2,5H,3-4H2,(H,16,18,20)
InChIKeyRFVMUUWCHOVVRY-UHFFFAOYSA-N
XLogP1.57
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-(4-bromo-2-chlorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599175
7-(2-chloro-4-iodophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 107604998
4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 115948815
7-(5-chloro-2-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599284
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 107808280
3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile
CID 66731945
7-(2,6-dimethyl-3-pyridinyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112601247
4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile
CID 63510167
3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
CID 102670451
8-(3-bromo-4-chlorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115948707
3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808307
8-(3-chlorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 112598235

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile (CID 107810702) is 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile is N#Cc1ccc(N2C(=O)NC(=O)C3(CC3)C2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile?
The InChIKey is RFVMUUWCHOVVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c14-8-5-7(6-15)1-2-9(8)17-11(19)13(3-4-13)10(18)16-12(17)20/h1-2,5H,3-4H2,(H,16,18,20).
What are the key properties of 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile?
3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile has a molecular weight of 289.68 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile is sourced from PubChem (CID 107810702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).