3-chloro-5-pyrimidin-4-ylbenzonitrile

C11H6ClN3 — CID 175694056

IUPAC3-chloro-5-pyrimidin-4-ylbenzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccncn2)c1
InChIInChI=1S/C11H6ClN3/c12-10-4-8(6-13)3-9(5-10)11-1-2-14-7-15-11/h1-5,7H
InChIKeyNDXXIYHARVEGKL-UHFFFAOYSA-N
MW215.64 g/mol
LogP2.67
Rot. Bonds1

About 3-chloro-5-pyrimidin-4-ylbenzonitrile

3-chloro-5-pyrimidin-4-ylbenzonitrile (PubChem CID 175694056) has the molecular formula C11H6ClN3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 3-chloro-5-pyrimidin-4-ylbenzonitrile.

Molecular Properties

Compound Name3-chloro-5-pyrimidin-4-ylbenzonitrile
PubChem CID175694056
Molecular FormulaC11H6ClN3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name3-chloro-5-pyrimidin-4-ylbenzonitrile
SMILESN#Cc1cc(Cl)cc(-c2ccncn2)c1
InChIInChI=1S/C11H6ClN3/c12-10-4-8(6-13)3-9(5-10)11-1-2-14-7-15-11/h1-5,7H
InChIKeyNDXXIYHARVEGKL-UHFFFAOYSA-N
XLogP2.67
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate
CID 175457737
3-chloro-5-(4-propan-2-ylphenyl)benzonitrile
CID 172993830
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
CID 172993860
3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146915900
1,3-dimethyl-5-pyrimidin-4-ylindole-7-carbonitrile
CID 153487622
3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
3-(3-aminophenyl)-5-chlorobenzonitrile
CID 172993816
4-(2,5-dichlorophenyl)pyrimidine
CID 130088774
3-(6-chloropyrimidin-4-yl)-5-ethoxybenzonitrile
CID 121356395
4-amino-2,6-di(pyrimidin-4-yl)pyridine-3-carbonitrile
CID 138554948
3-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636
2-[3-(2-cyanophenyl)-2-pyrimidin-4-ylphenyl]benzonitrile
CID 54598273

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-pyrimidin-4-ylbenzonitrile?
The IUPAC name of 3-chloro-5-pyrimidin-4-ylbenzonitrile (CID 175694056) is 3-chloro-5-pyrimidin-4-ylbenzonitrile.
What is the SMILES notation for 3-chloro-5-pyrimidin-4-ylbenzonitrile?
The canonical SMILES for 3-chloro-5-pyrimidin-4-ylbenzonitrile is N#Cc1cc(Cl)cc(-c2ccncn2)c1.
What is the InChIKey of 3-chloro-5-pyrimidin-4-ylbenzonitrile?
The InChIKey is NDXXIYHARVEGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3/c12-10-4-8(6-13)3-9(5-10)11-1-2-14-7-15-11/h1-5,7H.
What are the key properties of 3-chloro-5-pyrimidin-4-ylbenzonitrile?
3-chloro-5-pyrimidin-4-ylbenzonitrile has a molecular weight of 215.64 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-pyrimidin-4-ylbenzonitrile is sourced from PubChem (CID 175694056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).