1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile

C14H9ClN4O — CID 122222807

IUPAC1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile
SMILESCC1=NNC(=O)C12C(c1ccc(Cl)cc1)C2(C#N)C#N
InChIInChI=1S/C14H9ClN4O/c1-8-14(12(20)19-18-8)11(13(14,6-16)7-17)9-2-4-10(15)5-3-9/h2-5,11H,1H3,(H,19,20)
InChIKeyCADKXUBWKRLRIH-UHFFFAOYSA-N
MW284.71 g/mol
LogP1.96
Rot. Bonds1

About 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile

1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile (PubChem CID 122222807) has the molecular formula C14H9ClN4O and a molecular weight of 284.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile
PubChem CID122222807
Molecular FormulaC14H9ClN4O
Molecular Weight284.71 g/mol
Exact Mass284.05
IUPAC Name1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile
SMILESCC1=NNC(=O)C12C(c1ccc(Cl)cc1)C2(C#N)C#N
InChIInChI=1S/C14H9ClN4O/c1-8-14(12(20)19-18-8)11(13(14,6-16)7-17)9-2-4-10(15)5-3-9/h2-5,11H,1H3,(H,19,20)
InChIKeyCADKXUBWKRLRIH-UHFFFAOYSA-N
XLogP1.96
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile
CID 122222810
(1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 6993512
(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
CID 101474683
1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
CID 102592111
3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3349632
6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 137004062
1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
CID 91741869
2-(4-chlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 12720675
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate
CID 24798988
ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 102494092

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile (CID 122222807) is 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile is CC1=NNC(=O)C12C(c1ccc(Cl)cc1)C2(C#N)C#N.
What is the InChIKey of 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile?
The InChIKey is CADKXUBWKRLRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O/c1-8-14(12(20)19-18-8)11(13(14,6-16)7-17)9-2-4-10(15)5-3-9/h2-5,11H,1H3,(H,19,20).
What are the key properties of 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile?
1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile has a molecular weight of 284.71 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile is sourced from PubChem (CID 122222807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).