5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile

C9H10ClN3O2 — CID 66423587

IUPAC5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C9H10ClN3O2/c10-7-6-13(5-3-1-2-4-11)9(15)12-8(7)14/h6H,1-3,5H2,(H,12,14,15)
InChIKeySWCOBQMZDGLUNZ-UHFFFAOYSA-N
MW227.65 g/mol
LogP0.88
Rot. Bonds4

About 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile

5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile (PubChem CID 66423587) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile
PubChem CID66423587
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C9H10ClN3O2/c10-7-6-13(5-3-1-2-4-11)9(15)12-8(7)14/h6H,1-3,5H2,(H,12,14,15)
InChIKeySWCOBQMZDGLUNZ-UHFFFAOYSA-N
XLogP0.88
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 50.88
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 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile (CID 66423587) is 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile is N#CCCCCn1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile?
The InChIKey is SWCOBQMZDGLUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c10-7-6-13(5-3-1-2-4-11)9(15)12-8(7)14/h6H,1-3,5H2,(H,12,14,15).
What are the key properties of 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile?
5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile has a molecular weight of 227.65 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,4-dioxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 66423587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).