2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile

C20H12Cl2N4O — CID 23540584

IUPAC2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile
SMILESN#CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12Cl2N4O/c21-14-7-5-13(6-8-14)20(12-23)27-19-10-9-15(22)11-18(19)26-24-16-3-1-2-4-17(16)25-26/h1-11,20H
InChIKeyOGHWLHJVCWGLEO-UHFFFAOYSA-N
MW395.25 g/mol
LogP5.37
Rot. Bonds4

About 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23540584) has the molecular formula C20H12Cl2N4O and a molecular weight of 395.25 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile
PubChem CID23540584
Molecular FormulaC20H12Cl2N4O
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile
SMILESN#CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12Cl2N4O/c21-14-7-5-13(6-8-14)20(12-23)27-19-10-9-15(22)11-18(19)26-24-16-3-1-2-4-17(16)25-26/h1-11,20H
InChIKeyOGHWLHJVCWGLEO-UHFFFAOYSA-N
XLogP5.37
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile (CID 23540584) is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile is N#CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is OGHWLHJVCWGLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O/c21-14-7-5-13(6-8-14)20(12-23)27-19-10-9-15(22)11-18(19)26-24-16-3-1-2-4-17(16)25-26/h1-11,20H.
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile?
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 395.25 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23540584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).