2-(1,3-benzoxazol-2-yl)acetonitrile

C9H6N2O — CID 843325

IUPAC2-(1,3-benzoxazol-2-yl)acetonitrile
SMILESN#CCc1nc2ccccc2o1
InChIInChI=1S/C9H6N2O/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChIKeyNGUJPJCKRWSDCS-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.89
Rot. Bonds1

About 2-(1,3-benzoxazol-2-yl)acetonitrile

2-(1,3-benzoxazol-2-yl)acetonitrile (PubChem CID 843325) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)acetonitrile
PubChem CID843325
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name2-(1,3-benzoxazol-2-yl)acetonitrile
SMILESN#CCc1nc2ccccc2o1
InChIInChI=1S/C9H6N2O/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChIKeyNGUJPJCKRWSDCS-UHFFFAOYSA-N
XLogP1.89
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)acetonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)acetonitrile (CID 843325) is 2-(1,3-benzoxazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)acetonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)acetonitrile is N#CCc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)acetonitrile?
The InChIKey is NGUJPJCKRWSDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2.
What are the key properties of 2-(1,3-benzoxazol-2-yl)acetonitrile?
2-(1,3-benzoxazol-2-yl)acetonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)acetonitrile is sourced from PubChem (CID 843325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).