2-(6-chloropyrimidin-4-yl)acetonitrile

C6H4ClN3 — CID 71565337

IUPAC2-(6-chloropyrimidin-4-yl)acetonitrile
SMILESN#CCc1cc(Cl)ncn1
InChIInChI=1S/C6H4ClN3/c7-6-3-5(1-2-8)9-4-10-6/h3-4H,1H2
InChIKeyUMVGKJQLOKKERU-UHFFFAOYSA-N
MW153.57 g/mol
LogP1.20
Rot. Bonds1

About 2-(6-chloropyrimidin-4-yl)acetonitrile

2-(6-chloropyrimidin-4-yl)acetonitrile (PubChem CID 71565337) has the molecular formula C6H4ClN3 and a molecular weight of 153.57 g/mol. Its IUPAC name is 2-(6-chloropyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloropyrimidin-4-yl)acetonitrile
PubChem CID71565337
Molecular FormulaC6H4ClN3
Molecular Weight153.57 g/mol
Exact Mass153.01
IUPAC Name2-(6-chloropyrimidin-4-yl)acetonitrile
SMILESN#CCc1cc(Cl)ncn1
InChIInChI=1S/C6H4ClN3/c7-6-3-5(1-2-8)9-4-10-6/h3-4H,1H2
InChIKeyUMVGKJQLOKKERU-UHFFFAOYSA-N
XLogP1.20
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.57
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-(6-chloropyrimidin-4-yl)acetonitrile (CID 71565337) is 2-(6-chloropyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-chloropyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-(6-chloropyrimidin-4-yl)acetonitrile is N#CCc1cc(Cl)ncn1.
What is the InChIKey of 2-(6-chloropyrimidin-4-yl)acetonitrile?
The InChIKey is UMVGKJQLOKKERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3/c7-6-3-5(1-2-8)9-4-10-6/h3-4H,1H2.
What are the key properties of 2-(6-chloropyrimidin-4-yl)acetonitrile?
2-(6-chloropyrimidin-4-yl)acetonitrile has a molecular weight of 153.57 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 71565337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).