3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile

C15H11N3O3 — CID 56680233

IUPAC3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile
SMILESCC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIInChI=1S/C15H11N3O3/c1-10(19)5-6-13-14(20)17-9-18-15(13)21-12-4-2-3-11(7-12)8-16/h2-7,9H,1H3,(H,17,18,20)/b6-5+
InChIKeyCKMUONQWFJZWIR-AATRIKPKSA-N
MW281.27 g/mol
LogP2.04
Rot. Bonds4

About 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile

3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 56680233) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile
PubChem CID56680233
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile
SMILESCC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIInChI=1S/C15H11N3O3/c1-10(19)5-6-13-14(20)17-9-18-15(13)21-12-4-2-3-11(7-12)8-16/h2-7,9H,1H3,(H,17,18,20)/b6-5+
InChIKeyCKMUONQWFJZWIR-AATRIKPKSA-N
XLogP2.04
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile?
The IUPAC name of 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile (CID 56680233) is 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile is CC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O.
What is the InChIKey of 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile?
The InChIKey is CKMUONQWFJZWIR-AATRIKPKSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-10(19)5-6-13-14(20)17-9-18-15(13)21-12-4-2-3-11(7-12)8-16/h2-7,9H,1H3,(H,17,18,20)/b6-5+.
What are the key properties of 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile?
3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 281.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 56680233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).