4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile

C18H18N4O4 — CID 32828588

IUPAC4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCOc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C18H18N4O4/c1-3-9-20-16(23)21(10-4-2)18(25)22(17(20)24)11-12-26-15-7-5-14(13-19)6-8-15/h3-8H,1-2,9-12H2
InChIKeyFLXMEFCUIHRZDY-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.49
Rot. Bonds8

About 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile

4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile (PubChem CID 32828588) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile
PubChem CID32828588
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCOc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C18H18N4O4/c1-3-9-20-16(23)21(10-4-2)18(25)22(17(20)24)11-12-26-15-7-5-14(13-19)6-8-15/h3-8H,1-2,9-12H2
InChIKeyFLXMEFCUIHRZDY-UHFFFAOYSA-N
XLogP0.49
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 78805030
1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 55378562
4-[2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)ethoxy]benzonitrile
CID 146082759
4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile
CID 100919085
1-[2-(2-fluorophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 78805021
1,3-bis(2-methoxyethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 138624759
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 42976429
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 105061774
4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile
CID 17481456

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile (CID 32828588) is 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile is C=CCn1c(=O)n(CC=C)c(=O)n(CCOc2ccc(C#N)cc2)c1=O.
What is the InChIKey of 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile?
The InChIKey is FLXMEFCUIHRZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-3-9-20-16(23)21(10-4-2)18(25)22(17(20)24)11-12-26-15-7-5-14(13-19)6-8-15/h3-8H,1-2,9-12H2.
What are the key properties of 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile?
4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile has a molecular weight of 354.37 g/mol, XLogP of 0.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 32828588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).