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

C14H9FN4O — CID 122222810

IUPAC1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile
SMILESCC1=NNC(=O)C12C(c1ccc(F)cc1)C2(C#N)C#N
InChIInChI=1S/C14H9FN4O/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)
InChIKeyWNYIOGLGCHGMNA-UHFFFAOYSA-N
MW268.25 g/mol
LogP1.45
Rot. Bonds1

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

1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile (PubChem CID 122222810) has the molecular formula C14H9FN4O and a molecular weight of 268.25 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile
PubChem CID122222810
Molecular FormulaC14H9FN4O
Molecular Weight268.25 g/mol
Exact Mass268.08
IUPAC Name1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile
SMILESCC1=NNC(=O)C12C(c1ccc(F)cc1)C2(C#N)C#N
InChIInChI=1S/C14H9FN4O/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)
InChIKeyWNYIOGLGCHGMNA-UHFFFAOYSA-N
XLogP1.45
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile
CID 122222807
(1R,5R,6S)-2-amino-4,4-bis(ethylsulfanyl)-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99844236
3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3349632
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
5-acetyl-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 71501099
3-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide
CID 90808912
(1R,5S)-6-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 6993512
2-amino-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135491874
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
(3R,4S)-4-(4-fluorophenyl)-3-methoxyazetidin-2-one
CID 130754471
methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398368
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile (CID 122222810) is 1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile is CC1=NNC(=O)C12C(c1ccc(F)cc1)C2(C#N)C#N.
What is the InChIKey of 1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile?
The InChIKey is WNYIOGLGCHGMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O/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-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile?
1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile has a molecular weight of 268.25 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methyl-7-oxo-5,6-diazaspiro[2.4]hept-4-ene-2,2-dicarbonitrile is sourced from PubChem (CID 122222810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).