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

C6H4ClN3 — CID 87785353

IUPAC2-(2-chloropyrimidin-4-yl)acetonitrile
SMILESN#CCc1ccnc(Cl)n1
InChIInChI=1S/C6H4ClN3/c7-6-9-4-2-5(10-6)1-3-8/h2,4H,1H2
InChIKeyFQTPHWMDDNQNGQ-UHFFFAOYSA-N
MW153.57 g/mol
LogP1.20
Rot. Bonds1

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

2-(2-chloropyrimidin-4-yl)acetonitrile (PubChem CID 87785353) has the molecular formula C6H4ClN3 and a molecular weight of 153.57 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloropyrimidin-4-yl)acetonitrile
PubChem CID87785353
Molecular FormulaC6H4ClN3
Molecular Weight153.57 g/mol
Exact Mass153.01
IUPAC Name2-(2-chloropyrimidin-4-yl)acetonitrile
SMILESN#CCc1ccnc(Cl)n1
InChIInChI=1S/C6H4ClN3/c7-6-9-4-2-5(10-6)1-3-8/h2,4H,1H2
InChIKeyFQTPHWMDDNQNGQ-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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Related Compounds

4-Methylpyrimidine
CID 18922
Pyrimidine-4-carbonitrile
CID 10313094
4-tert-Butylpyrimidin-2-amine
CID 12450631
4-Tert-butyl-2-chloropyrimidine
CID 12450625
2-Chloro-4-methylpyrimidine
CID 11629607
2-Chloro-4-ethenylpyrimidine
CID 45080173
2-(Pyrimidin-4-yl)acetonitrile
CID 14169572
2-Chloropyrimidine-4-carbonitrile
CID 246647
4-Cyclopropylpyrimidin-2-amine
CID 3299593
2-Chloro-4-ethylpyrimidine
CID 15783026
N,N-dimethyl-4-propylpyrimidin-2-amine
CID 10820940
4-Isopropyl-N,N-dimethylpyrimidin-2-amine
CID 10820941

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-(2-chloropyrimidin-4-yl)acetonitrile (CID 87785353) is 2-(2-chloropyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-chloropyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-(2-chloropyrimidin-4-yl)acetonitrile is N#CCc1ccnc(Cl)n1.
What is the InChIKey of 2-(2-chloropyrimidin-4-yl)acetonitrile?
The InChIKey is FQTPHWMDDNQNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3/c7-6-9-4-2-5(10-6)1-3-8/h2,4H,1H2.
What are the key properties of 2-(2-chloropyrimidin-4-yl)acetonitrile?
2-(2-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-(2-chloropyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 87785353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).