4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile

C14H13N3O4 — CID 104850258

IUPAC4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile
SMILESCCC1C(=O)NC(=O)N(c2ccc(C#N)cc2OC)C1=O
InChIInChI=1S/C14H13N3O4/c1-3-9-12(18)16-14(20)17(13(9)19)10-5-4-8(7-15)6-11(10)21-2/h4-6,9H,3H2,1-2H3,(H,16,18,20)
InChIKeyGOSDDDZEIMCUQO-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.18
Rot. Bonds3

About 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile

4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile (PubChem CID 104850258) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile
PubChem CID104850258
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile
SMILESCCC1C(=O)NC(=O)N(c2ccc(C#N)cc2OC)C1=O
InChIInChI=1S/C14H13N3O4/c1-3-9-12(18)16-14(20)17(13(9)19)10-5-4-8(7-15)6-11(10)21-2/h4-6,9H,3H2,1-2H3,(H,16,18,20)
InChIKeyGOSDDDZEIMCUQO-UHFFFAOYSA-N
XLogP1.18
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile
CID 104849281
4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
CID 104849274
3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
CID 104849244
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile
CID 104849277
1-(3-chloro-4-methoxyphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946400
(5R)-5-ethyl-1-phenyl-1,3-diazinane-2,4,6-trione
CID 871927
1-(4-cyano-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711463
1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 104850150
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
N-(4-cyano-2-methoxyphenyl)sulfamoyl chloride
CID 18766652
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile?
The IUPAC name of 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile (CID 104850258) is 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile?
The canonical SMILES for 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile is CCC1C(=O)NC(=O)N(c2ccc(C#N)cc2OC)C1=O.
What is the InChIKey of 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile?
The InChIKey is GOSDDDZEIMCUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-3-9-12(18)16-14(20)17(13(9)19)10-5-4-8(7-15)6-11(10)21-2/h4-6,9H,3H2,1-2H3,(H,16,18,20).
What are the key properties of 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile?
4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile has a molecular weight of 287.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile is sourced from PubChem (CID 104850258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).