2-cyclobutyl-5-ethynyl-1,3-benzoxazole

C13H11NO — CID 166973318

IUPAC2-cyclobutyl-5-ethynyl-1,3-benzoxazole
SMILESC#Cc1ccc2oc(C3CCC3)nc2c1
InChIInChI=1S/C13H11NO/c1-2-9-6-7-12-11(8-9)14-13(15-12)10-4-3-5-10/h1,6-8,10H,3-5H2
InChIKeyFRIQOQHQHQZYAK-UHFFFAOYSA-N
MW197.24 g/mol
LogP3.08
Rot. Bonds1

About 2-cyclobutyl-5-ethynyl-1,3-benzoxazole

2-cyclobutyl-5-ethynyl-1,3-benzoxazole (PubChem CID 166973318) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-cyclobutyl-5-ethynyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-cyclobutyl-5-ethynyl-1,3-benzoxazole
PubChem CID166973318
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name2-cyclobutyl-5-ethynyl-1,3-benzoxazole
SMILESC#Cc1ccc2oc(C3CCC3)nc2c1
InChIInChI=1S/C13H11NO/c1-2-9-6-7-12-11(8-9)14-13(15-12)10-4-3-5-10/h1,6-8,10H,3-5H2
InChIKeyFRIQOQHQHQZYAK-UHFFFAOYSA-N
XLogP3.08
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-1,3-benzoxazol-5-amine
CID 770201
2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole
CID 166973320
2-(2-cyclobutyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 84693601
2-cyclohexyl-1,3-benzoxazole-5-carboxylic acid
CID 28752317
2-cyclobutyl-1,3-benzoxazol-6-amine
CID 43117903
2-cyclobutyl-6,7-dihydro-5H-pyrrolo[3,4-f][1,3]benzoxazole
CID 96612054
N-cyclooctyl-2-cyclopropyl-1,3-benzoxazol-5-amine
CID 43686416
1-(2-cyclohexyl-1,3-benzoxazol-5-yl)propan-1-one
CID 82299964
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)cyclopropan-1-ol
CID 117306724
5-chloro-2-piperidin-3-yl-1,3-benzoxazole
CID 43114866
2-cyclopropyl-5-(2-methylpropyl)-1,3-benzoxazole
CID 82230675
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
CID 178176303

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-ethynyl-1,3-benzoxazole?
The IUPAC name of 2-cyclobutyl-5-ethynyl-1,3-benzoxazole (CID 166973318) is 2-cyclobutyl-5-ethynyl-1,3-benzoxazole.
What is the SMILES notation for 2-cyclobutyl-5-ethynyl-1,3-benzoxazole?
The canonical SMILES for 2-cyclobutyl-5-ethynyl-1,3-benzoxazole is C#Cc1ccc2oc(C3CCC3)nc2c1.
What is the InChIKey of 2-cyclobutyl-5-ethynyl-1,3-benzoxazole?
The InChIKey is FRIQOQHQHQZYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-2-9-6-7-12-11(8-9)14-13(15-12)10-4-3-5-10/h1,6-8,10H,3-5H2.
What are the key properties of 2-cyclobutyl-5-ethynyl-1,3-benzoxazole?
2-cyclobutyl-5-ethynyl-1,3-benzoxazole has a molecular weight of 197.24 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-ethynyl-1,3-benzoxazole is sourced from PubChem (CID 166973318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).