3-(6-chloropyrimidin-4-yl)benzonitrile

C11H6ClN3 — CID 19988636

IUPAC3-(6-chloropyrimidin-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(Cl)ncn2)c1
InChIInChI=1S/C11H6ClN3/c12-11-5-10(14-7-15-11)9-3-1-2-8(4-9)6-13/h1-5,7H
InChIKeyXDMJJWRNNDGWRQ-UHFFFAOYSA-N
MW215.64 g/mol
LogP2.67
Rot. Bonds1

About 3-(6-chloropyrimidin-4-yl)benzonitrile

3-(6-chloropyrimidin-4-yl)benzonitrile (PubChem CID 19988636) has the molecular formula C11H6ClN3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)benzonitrile
PubChem CID19988636
Molecular FormulaC11H6ClN3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name3-(6-chloropyrimidin-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(Cl)ncn2)c1
InChIInChI=1S/C11H6ClN3/c12-11-5-10(14-7-15-11)9-3-1-2-8(4-9)6-13/h1-5,7H
InChIKeyXDMJJWRNNDGWRQ-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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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)benzonitrile (CID 19988636) is 3-(6-chloropyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)benzonitrile is N#Cc1cccc(-c2cc(Cl)ncn2)c1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)benzonitrile?
The InChIKey is XDMJJWRNNDGWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3/c12-11-5-10(14-7-15-11)9-3-1-2-8(4-9)6-13/h1-5,7H.
What are the key properties of 3-(6-chloropyrimidin-4-yl)benzonitrile?
3-(6-chloropyrimidin-4-yl)benzonitrile 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-(6-chloropyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 19988636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).