4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile

C16H17N3O3 — CID 71722570

IUPAC4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile
SMILESN#Cc1ccc(OCCCCCn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H17N3O3/c17-12-13-4-6-14(7-5-13)22-11-3-1-2-9-19-10-8-15(20)18-16(19)21/h4-8,10H,1-3,9,11H2,(H,18,20,21)
InChIKeyUEJDSNREHGRQGO-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.66
Rot. Bonds7

About 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile

4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile (PubChem CID 71722570) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile.

Molecular Properties

Compound Name4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile
PubChem CID71722570
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile
SMILESN#Cc1ccc(OCCCCCn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H17N3O3/c17-12-13-4-6-14(7-5-13)22-11-3-1-2-9-19-10-8-15(20)18-16(19)21/h4-8,10H,1-3,9,11H2,(H,18,20,21)
InChIKeyUEJDSNREHGRQGO-UHFFFAOYSA-N
XLogP1.66
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile?
The IUPAC name of 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile (CID 71722570) is 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile.
What is the SMILES notation for 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile?
The canonical SMILES for 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile is N#Cc1ccc(OCCCCCn2ccc(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile?
The InChIKey is UEJDSNREHGRQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c17-12-13-4-6-14(7-5-13)22-11-3-1-2-9-19-10-8-15(20)18-16(19)21/h4-8,10H,1-3,9,11H2,(H,18,20,21).
What are the key properties of 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile?
4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile has a molecular weight of 299.33 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dioxopyrimidin-1-yl)pentoxy]benzonitrile is sourced from PubChem (CID 71722570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).