2-chloro-6-phenoxybenzonitrile

C13H8ClNO — CID 2737779

IUPAC2-chloro-6-phenoxybenzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccccc1
InChIInChI=1S/C13H8ClNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H
InChIKeyXQEBKWUAXCHXRY-UHFFFAOYSA-N
MW229.67 g/mol
LogP4.00
Rot. Bonds2

About 2-chloro-6-phenoxybenzonitrile

2-chloro-6-phenoxybenzonitrile (PubChem CID 2737779) has the molecular formula C13H8ClNO and a molecular weight of 229.67 g/mol. Its IUPAC name is 2-chloro-6-phenoxybenzonitrile.

Molecular Properties

Compound Name2-chloro-6-phenoxybenzonitrile
PubChem CID2737779
Molecular FormulaC13H8ClNO
Molecular Weight229.67 g/mol
Exact Mass229.03
IUPAC Name2-chloro-6-phenoxybenzonitrile
SMILESN#Cc1c(Cl)cccc1Oc1ccccc1
InChIInChI=1S/C13H8ClNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H
InChIKeyXQEBKWUAXCHXRY-UHFFFAOYSA-N
XLogP4.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-phenoxybenzonitrile?
The IUPAC name of 2-chloro-6-phenoxybenzonitrile (CID 2737779) is 2-chloro-6-phenoxybenzonitrile.
What is the SMILES notation for 2-chloro-6-phenoxybenzonitrile?
The canonical SMILES for 2-chloro-6-phenoxybenzonitrile is N#Cc1c(Cl)cccc1Oc1ccccc1.
What is the InChIKey of 2-chloro-6-phenoxybenzonitrile?
The InChIKey is XQEBKWUAXCHXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO/c14-12-7-4-8-13(11(12)9-15)16-10-5-2-1-3-6-10/h1-8H.
What are the key properties of 2-chloro-6-phenoxybenzonitrile?
2-chloro-6-phenoxybenzonitrile has a molecular weight of 229.67 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-phenoxybenzonitrile is sourced from PubChem (CID 2737779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).