2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile

C8H7Cl2N3O — CID 114583081

IUPAC2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESCCC(C#N)n1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H7Cl2N3O/c1-2-5(3-11)13-4-12-7(10)6(9)8(13)14/h4-5H,2H2,1H3
InChIKeyBOMUWBXRVWSSCR-UHFFFAOYSA-N
MW232.07 g/mol
LogP2.02
Rot. Bonds2

About 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile

2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 114583081) has the molecular formula C8H7Cl2N3O and a molecular weight of 232.07 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile
PubChem CID114583081
Molecular FormulaC8H7Cl2N3O
Molecular Weight232.07 g/mol
Exact Mass231.00
IUPAC Name2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile
SMILESCCC(C#N)n1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H7Cl2N3O/c1-2-5(3-11)13-4-12-7(10)6(9)8(13)14/h4-5H,2H2,1H3
InChIKeyBOMUWBXRVWSSCR-UHFFFAOYSA-N
XLogP2.02
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile (CID 114583081) is 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile is CCC(C#N)n1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is BOMUWBXRVWSSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N3O/c1-2-5(3-11)13-4-12-7(10)6(9)8(13)14/h4-5H,2H2,1H3.
What are the key properties of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile?
2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 232.07 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 114583081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).