2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile

C11H8N2O2 — CID 118811480

IUPAC2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile
SMILESCC(=O)c1cccc2oc(CC#N)nc12
InChIInChI=1S/C11H8N2O2/c1-7(14)8-3-2-4-9-11(8)13-10(15-9)5-6-12/h2-4H,5H2,1H3
InChIKeyUQGOXSYQQXIFRP-UHFFFAOYSA-N
MW200.20 g/mol
LogP2.10
Rot. Bonds2

About 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile

2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile (PubChem CID 118811480) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile
PubChem CID118811480
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile
SMILESCC(=O)c1cccc2oc(CC#N)nc12
InChIInChI=1S/C11H8N2O2/c1-7(14)8-3-2-4-9-11(8)13-10(15-9)5-6-12/h2-4H,5H2,1H3
InChIKeyUQGOXSYQQXIFRP-UHFFFAOYSA-N
XLogP2.10
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile (CID 118811480) is 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile is CC(=O)c1cccc2oc(CC#N)nc12.
What is the InChIKey of 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile?
The InChIKey is UQGOXSYQQXIFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-7(14)8-3-2-4-9-11(8)13-10(15-9)5-6-12/h2-4H,5H2,1H3.
What are the key properties of 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile?
2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile has a molecular weight of 200.20 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,3-benzoxazol-2-yl)acetonitrile is sourced from PubChem (CID 118811480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).