1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one

C12H13NO3 — CID 116836015

IUPAC1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
SMILESCC(C)C(=O)C(O)c1ccc2ncoc2c1
InChIInChI=1S/C12H13NO3/c1-7(2)11(14)12(15)8-3-4-9-10(5-8)16-6-13-9/h3-7,12,15H,1-2H3
InChIKeyDOPAGHSIWJEDLO-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.09
Rot. Bonds3

About 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one

1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one (PubChem CID 116836015) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
PubChem CID116836015
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
SMILESCC(C)C(=O)C(O)c1ccc2ncoc2c1
InChIInChI=1S/C12H13NO3/c1-7(2)11(14)12(15)8-3-4-9-10(5-8)16-6-13-9/h3-7,12,15H,1-2H3
InChIKeyDOPAGHSIWJEDLO-UHFFFAOYSA-N
XLogP2.09
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-propan-2-yl-1,3-benzoxazole
CID 21354846
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
CID 116938203
1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
CID 116830039
2-(1,3-benzoxazol-6-yl)propanenitrile
CID 21437237
1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol
CID 116831147
1,3-benzoxazol-6-yl(methylamino)methanethiol
CID 116954549
3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid
CID 116907995
1-(1,3-benzoxazol-6-yl)-1-chloro-N,N-dimethylmethanamine
CID 116915255
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
methyl 2-(1,3-benzoxazol-6-yl)-2-pyrrolidin-1-ylacetate
CID 116860541

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one?
The IUPAC name of 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one (CID 116836015) is 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one is CC(C)C(=O)C(O)c1ccc2ncoc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one?
The InChIKey is DOPAGHSIWJEDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7(2)11(14)12(15)8-3-4-9-10(5-8)16-6-13-9/h3-7,12,15H,1-2H3.
What are the key properties of 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one?
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one has a molecular weight of 219.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 116836015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).