1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile

C16H11ClN4O3 — CID 91741869

IUPAC1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)C(c1ccccc1Cl)C2(C#N)C#N
InChIInChI=1S/C16H11ClN4O3/c1-20-12(22)16(13(23)21(2)14(20)24)11(15(16,7-18)8-19)9-5-3-4-6-10(9)17/h3-6,11H,1-2H3
InChIKeyAHDBYOPTVZBUNB-UHFFFAOYSA-N
MW342.74 g/mol
LogP1.51
Rot. Bonds1

About 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile

1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile (PubChem CID 91741869) has the molecular formula C16H11ClN4O3 and a molecular weight of 342.74 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
PubChem CID91741869
Molecular FormulaC16H11ClN4O3
Molecular Weight342.74 g/mol
Exact Mass342.05
IUPAC Name1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)C(c1ccccc1Cl)C2(C#N)C#N
InChIInChI=1S/C16H11ClN4O3/c1-20-12(22)16(13(23)21(2)14(20)24)11(15(16,7-18)8-19)9-5-3-4-6-10(9)17/h3-6,11H,1-2H3
InChIKeyAHDBYOPTVZBUNB-UHFFFAOYSA-N
XLogP1.51
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile
CID 102592111
trans-(2S,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile
CID 95166998
cis-(2R,3S)-3-(2-chlorophenyl)-2-(2,2-dicyano-1-morpholin-4-ylethenyl)cyclopropane-1,1,2-tricarbonitrile
CID 95166996
5-(2-chlorophenyl)-2,4,4-trimethyl-1,2-oxazolidin-3-one
CID 23176760
2,6-diamino-4-(2-chlorophenyl)-1-propyl-4H-pyridine-3,5-dicarbonitrile
CID 122217476
(7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone
CID 122190849
4-(2-chlorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 21411664
dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594577
[4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate
CID 70517950
cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 101229475
2-(2-chlorophenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 3121405
3-(2-chlorophenyl)-1-methylazetidine
CID 167307075

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile?
The IUPAC name of 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile (CID 91741869) is 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile.
What is the SMILES notation for 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile?
The canonical SMILES for 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile is CN1C(=O)N(C)C(=O)C2(C1=O)C(c1ccccc1Cl)C2(C#N)C#N.
What is the InChIKey of 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile?
The InChIKey is AHDBYOPTVZBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3/c1-20-12(22)16(13(23)21(2)14(20)24)11(15(16,7-18)8-19)9-5-3-4-6-10(9)17/h3-6,11H,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile?
1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile has a molecular weight of 342.74 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5,7-dimethyl-4,6,8-trioxo-5,7-diazaspiro[2.5]octane-2,2-dicarbonitrile is sourced from PubChem (CID 91741869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).