4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile

C16H17N3O2 — CID 167840346

IUPAC4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile
SMILESCN1C(=O)N(c2ccc(C#N)cc2)C(=O)C12CCCCC2
InChIInChI=1S/C16H17N3O2/c1-18-15(21)19(13-7-5-12(11-17)6-8-13)14(20)16(18)9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3
InChIKeyDKCAVNAGQCVEKW-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.66
Rot. Bonds1

About 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile

4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile (PubChem CID 167840346) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile
PubChem CID167840346
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile
SMILESCN1C(=O)N(c2ccc(C#N)cc2)C(=O)C12CCCCC2
InChIInChI=1S/C16H17N3O2/c1-18-15(21)19(13-7-5-12(11-17)6-8-13)14(20)16(18)9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3
InChIKeyDKCAVNAGQCVEKW-UHFFFAOYSA-N
XLogP2.66
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-methyl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 14639021
4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716187
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
4-[[1-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 157352514
4-(3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl)benzonitrile;hydrochloride
CID 118417161
3-[1-(4-cyanophenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 87606533
4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile
CID 43131910
1-methyl-3-phenyl-1,3-diazaspiro[5.5]undecane-2,4-dione
CID 65243274
1-methyl-3-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 154781659
4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
CID 71056263
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 100811350
4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-propyl-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
CID 23588312

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile?
The IUPAC name of 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile (CID 167840346) is 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile.
What is the SMILES notation for 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile?
The canonical SMILES for 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile is CN1C(=O)N(c2ccc(C#N)cc2)C(=O)C12CCCCC2.
What is the InChIKey of 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile?
The InChIKey is DKCAVNAGQCVEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-18-15(21)19(13-7-5-12(11-17)6-8-13)14(20)16(18)9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile?
4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile is sourced from PubChem (CID 167840346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).