4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile

C20H12N2O — CID 90680935

IUPAC4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H12N2O/c21-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)20-22-18-7-3-4-8-19(18)23-20/h1-12H
InChIKeyXINBQSYUXYBTTR-UHFFFAOYSA-N
MW296.33 g/mol
LogP5.03
Rot. Bonds2

About 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile

4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile (PubChem CID 90680935) has the molecular formula C20H12N2O and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile
PubChem CID90680935
Molecular FormulaC20H12N2O
Molecular Weight296.33 g/mol
Exact Mass296.09
IUPAC Name4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H12N2O/c21-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)20-22-18-7-3-4-8-19(18)23-20/h1-12H
InChIKeyXINBQSYUXYBTTR-UHFFFAOYSA-N
XLogP5.03
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile (CID 90680935) is 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile?
The InChIKey is XINBQSYUXYBTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O/c21-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)20-22-18-7-3-4-8-19(18)23-20/h1-12H.
What are the key properties of 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile?
4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile has a molecular weight of 296.33 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 90680935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).