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

C11H10N2O — CID 130784394

IUPAC2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile
SMILESCCc1cccc2oc(CC#N)nc12
InChIInChI=1S/C11H10N2O/c1-2-8-4-3-5-9-11(8)13-10(14-9)6-7-12/h3-5H,2,6H2,1H3
InChIKeyNNVZZUQJFYZTTK-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.46
Rot. Bonds2

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

2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile (PubChem CID 130784394) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile
PubChem CID130784394
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile
SMILESCCc1cccc2oc(CC#N)nc12
InChIInChI=1S/C11H10N2O/c1-2-8-4-3-5-9-11(8)13-10(14-9)6-7-12/h3-5H,2,6H2,1H3
InChIKeyNNVZZUQJFYZTTK-UHFFFAOYSA-N
XLogP2.46
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile (CID 130784394) is 2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile is CCc1cccc2oc(CC#N)nc12.
What is the InChIKey of 2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile?
The InChIKey is NNVZZUQJFYZTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-2-8-4-3-5-9-11(8)13-10(14-9)6-7-12/h3-5H,2,6H2,1H3.
What are the key properties of 2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile?
2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile has a molecular weight of 186.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,3-benzoxazol-2-yl)acetonitrile is sourced from PubChem (CID 130784394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).