2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane

C15H20N2O — CID 145140669

IUPAC2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
SMILESCC.CC(C)(C)c1ccc2oc(CC#N)nc2c1
InChIInChI=1S/C13H14N2O.C2H6/c1-13(2,3)9-4-5-11-10(8-9)15-12(16-11)6-7-14;1-2/h4-5,8H,6H2,1-3H3;1-2H3
InChIKeyRFLFZSGCWCGFHC-UHFFFAOYSA-N
MW244.34 g/mol
LogP4.22
Rot. Bonds1

About 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane

2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane (PubChem CID 145140669) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane.

Molecular Properties

Compound Name2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
PubChem CID145140669
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
SMILESCC.CC(C)(C)c1ccc2oc(CC#N)nc2c1
InChIInChI=1S/C13H14N2O.C2H6/c1-13(2,3)9-4-5-11-10(8-9)15-12(16-11)6-7-14;1-2/h4-5,8H,6H2,1-3H3;1-2H3
InChIKeyRFLFZSGCWCGFHC-UHFFFAOYSA-N
XLogP4.22
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methylbenzoxazole
CID 7225
Fluorescent brightener 184
CID 292429
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
Flunoxaprofen
CID 68869
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
2,5-Dimethylbenzoxazole
CID 21884
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
4-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 350189

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane?
The IUPAC name of 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane (CID 145140669) is 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane.
What is the SMILES notation for 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane?
The canonical SMILES for 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane is CC.CC(C)(C)c1ccc2oc(CC#N)nc2c1.
What is the InChIKey of 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane?
The InChIKey is RFLFZSGCWCGFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.C2H6/c1-13(2,3)9-4-5-11-10(8-9)15-12(16-11)6-7-14;1-2/h4-5,8H,6H2,1-3H3;1-2H3.
What are the key properties of 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane?
2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane has a molecular weight of 244.34 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane is sourced from PubChem (CID 145140669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).