2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile

C6H3ClFN3O — CID 139864555

IUPAC2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1c(Cl)ncc(F)c1=O
InChIInChI=1S/C6H3ClFN3O/c7-6-10-3-4(8)5(12)11(6)2-1-9/h3H,2H2
InChIKeyHFNNHIHPIDRBKA-UHFFFAOYSA-N
MW187.56 g/mol
LogP0.56
Rot. Bonds1

About 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile

2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile (PubChem CID 139864555) has the molecular formula C6H3ClFN3O and a molecular weight of 187.56 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile
PubChem CID139864555
Molecular FormulaC6H3ClFN3O
Molecular Weight187.56 g/mol
Exact Mass186.99
IUPAC Name2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1c(Cl)ncc(F)c1=O
InChIInChI=1S/C6H3ClFN3O/c7-6-10-3-4(8)5(12)11(6)2-1-9/h3H,2H2
InChIKeyHFNNHIHPIDRBKA-UHFFFAOYSA-N
XLogP0.56
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.56
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Fluoro-6-oxopyrimidin-1(6H)-yl)acetonitrile
CID 45090563

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile (CID 139864555) is 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile is N#CCn1c(Cl)ncc(F)c1=O.
What is the InChIKey of 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile?
The InChIKey is HFNNHIHPIDRBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFN3O/c7-6-10-3-4(8)5(12)11(6)2-1-9/h3H,2H2.
What are the key properties of 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile?
2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile has a molecular weight of 187.56 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 139864555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).