4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile

C13H10ClN3O3 — CID 115948815

IUPAC4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
SMILESCC1(C)C(=O)NC(=O)N(c2cc(C#N)ccc2Cl)C1=O
InChIInChI=1S/C13H10ClN3O3/c1-13(2)10(18)16-12(20)17(11(13)19)9-5-7(6-15)3-4-8(9)14/h3-5H,1-2H3,(H,16,18,20)
InChIKeyXFTGYZVQPLIBIK-UHFFFAOYSA-N
MW291.69 g/mol
LogP1.82
Rot. Bonds1

About 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile

4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile (PubChem CID 115948815) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
PubChem CID115948815
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
SMILESCC1(C)C(=O)NC(=O)N(c2cc(C#N)ccc2Cl)C1=O
InChIInChI=1S/C13H10ClN3O3/c1-13(2)10(18)16-12(20)17(11(13)19)9-5-7(6-15)3-4-8(9)14/h3-5H,1-2H3,(H,16,18,20)
InChIKeyXFTGYZVQPLIBIK-UHFFFAOYSA-N
XLogP1.82
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 51.82
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

1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107531960
3-chloro-4-(4,6,8-trioxo-5,7-diazaspiro[2.5]octan-7-yl)benzonitrile
CID 107810702
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile
CID 104962986
3,3-dimethyl-2-oxo-1H-indole-5-carbonitrile
CID 82490767
1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598230
3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
CID 66961020
1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115946399
3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile
CID 84625872
4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile
CID 104850258
3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
CID 102665719
3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 107808280

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
The IUPAC name of 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile (CID 115948815) is 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
The canonical SMILES for 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile is CC1(C)C(=O)NC(=O)N(c2cc(C#N)ccc2Cl)C1=O.
What is the InChIKey of 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
The InChIKey is XFTGYZVQPLIBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-13(2)10(18)16-12(20)17(11(13)19)9-5-7(6-15)3-4-8(9)14/h3-5H,1-2H3,(H,16,18,20).
What are the key properties of 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile?
4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile has a molecular weight of 291.69 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile is sourced from PubChem (CID 115948815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).