1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane

C14H17NO2 — CID 178176303

IUPAC1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
SMILESCC.CC(=O)c1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C12H11NO2.C2H6/c1-7(14)9-4-5-11-10(6-9)13-12(15-11)8-2-3-8;1-2/h4-6,8H,2-3H2,1H3;1-2H3
InChIKeyWTHXPWDWPDKJLP-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.93
Rot. Bonds2

About 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane

1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane (PubChem CID 178176303) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
PubChem CID178176303
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
SMILESCC.CC(=O)c1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C12H11NO2.C2H6/c1-7(14)9-4-5-11-10(6-9)13-12(15-11)8-2-3-8;1-2/h4-6,8H,2-3H2,1H3;1-2H3
InChIKeyWTHXPWDWPDKJLP-UHFFFAOYSA-N
XLogP3.93
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane?
The IUPAC name of 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane (CID 178176303) is 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane.
What is the SMILES notation for 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane?
The canonical SMILES for 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane is CC.CC(=O)c1ccc2oc(C3CC3)nc2c1.
What is the InChIKey of 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane?
The InChIKey is WTHXPWDWPDKJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.C2H6/c1-7(14)9-4-5-11-10(6-9)13-12(15-11)8-2-3-8;1-2/h4-6,8H,2-3H2,1H3;1-2H3.
What are the key properties of 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane?
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane has a molecular weight of 231.30 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane is sourced from PubChem (CID 178176303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).