1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one

C13H15NO2 — CID 43118363

IUPAC1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
SMILESCCC(C)C(=O)Cc1nc2ccccc2o1
InChIInChI=1S/C13H15NO2/c1-3-9(2)11(15)8-13-14-10-6-4-5-7-12(10)16-13/h4-7,9H,3,8H2,1-2H3
InChIKeyPDWDFYKSJJUTCD-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.99
Rot. Bonds4

About 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one

1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one (PubChem CID 43118363) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
PubChem CID43118363
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
SMILESCCC(C)C(=O)Cc1nc2ccccc2o1
InChIInChI=1S/C13H15NO2/c1-3-9(2)11(15)8-13-14-10-6-4-5-7-12(10)16-13/h4-7,9H,3,8H2,1-2H3
InChIKeyPDWDFYKSJJUTCD-UHFFFAOYSA-N
XLogP2.99
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-one
CID 28934808
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
2-ethyl-1,3-benzoxazole
CID 23239
2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378
2-(1,3-benzoxazol-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 66478066
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 81472639
2-(1,3-benzoxazol-2-yl)-1-(2,4,6-trifluorophenyl)ethanone
CID 65099002
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one (CID 43118363) is 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one is CCC(C)C(=O)Cc1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one?
The InChIKey is PDWDFYKSJJUTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-9(2)11(15)8-13-14-10-6-4-5-7-12(10)16-13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one?
1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one is sourced from PubChem (CID 43118363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).