4-(2,4-dioxopyrimidin-1-yl)butanenitrile

C8H9N3O2 — CID 14572849

IUPAC4-(2,4-dioxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O2/c9-4-1-2-5-11-6-3-7(12)10-8(11)13/h3,6H,1-2,5H2,(H,10,12,13)
InChIKeyOSUUBWNJQRIPCL-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.16
Rot. Bonds3

About 4-(2,4-dioxopyrimidin-1-yl)butanenitrile

4-(2,4-dioxopyrimidin-1-yl)butanenitrile (PubChem CID 14572849) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-(2,4-dioxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2,4-dioxopyrimidin-1-yl)butanenitrile
PubChem CID14572849
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name4-(2,4-dioxopyrimidin-1-yl)butanenitrile
SMILESN#CCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O2/c9-4-1-2-5-11-6-3-7(12)10-8(11)13/h3,6H,1-2,5H2,(H,10,12,13)
InChIKeyOSUUBWNJQRIPCL-UHFFFAOYSA-N
XLogP-0.16
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dioxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 4-(2,4-dioxopyrimidin-1-yl)butanenitrile (CID 14572849) is 4-(2,4-dioxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(2,4-dioxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 4-(2,4-dioxopyrimidin-1-yl)butanenitrile is N#CCCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 4-(2,4-dioxopyrimidin-1-yl)butanenitrile?
The InChIKey is OSUUBWNJQRIPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-4-1-2-5-11-6-3-7(12)10-8(11)13/h3,6H,1-2,5H2,(H,10,12,13).
What are the key properties of 4-(2,4-dioxopyrimidin-1-yl)butanenitrile?
4-(2,4-dioxopyrimidin-1-yl)butanenitrile has a molecular weight of 179.18 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 14572849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).