2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile

C15H15N3O3 — CID 63800667

IUPAC2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESCCn1ccc(=O)n(CCOc2ccccc2C#N)c1=O
InChIInChI=1S/C15H15N3O3/c1-2-17-8-7-14(19)18(15(17)20)9-10-21-13-6-4-3-5-12(13)11-16/h3-8H,2,9-10H2,1H3
InChIKeyRTIJXXUUQPYBNR-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.98
Rot. Bonds5

About 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile

2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile (PubChem CID 63800667) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile
PubChem CID63800667
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESCCn1ccc(=O)n(CCOc2ccccc2C#N)c1=O
InChIInChI=1S/C15H15N3O3/c1-2-17-8-7-14(19)18(15(17)20)9-10-21-13-6-4-3-5-12(13)11-16/h3-8H,2,9-10H2,1H3
InChIKeyRTIJXXUUQPYBNR-UHFFFAOYSA-N
XLogP0.98
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[2-(2-methylphenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 17457547
2-[3-(2-oxo-1-pyridinyl)propoxy]benzonitrile
CID 43289161
1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 60517415
2-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
CID 17422793
2-[2-(5-fluoro-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 99831528
2-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 79369825
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
CID 934406
3-[2-(2-aminophenoxy)ethyl]-1-methylpyrimidine-2,4-dione
CID 63799617
1-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 63810761
2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile
CID 46516132
2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]benzonitrile
CID 61238278
2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propoxy]benzonitrile
CID 43289266

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile (CID 63800667) is 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile is CCn1ccc(=O)n(CCOc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile?
The InChIKey is RTIJXXUUQPYBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-17-8-7-14(19)18(15(17)20)9-10-21-13-6-4-3-5-12(13)11-16/h3-8H,2,9-10H2,1H3.
What are the key properties of 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile?
2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile has a molecular weight of 285.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 63800667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).