1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one

C12H13NO2 — CID 112710879

IUPAC1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one
SMILESCCC(=O)Cc1nc2c(C)cccc2o1
InChIInChI=1S/C12H13NO2/c1-3-9(14)7-11-13-12-8(2)5-4-6-10(12)15-11/h4-6H,3,7H2,1-2H3
InChIKeyIBMUTTSXXFATBL-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.66
Rot. Bonds3

About 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one

1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one (PubChem CID 112710879) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one
PubChem CID112710879
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one
SMILESCCC(=O)Cc1nc2c(C)cccc2o1
InChIInChI=1S/C12H13NO2/c1-3-9(14)7-11-13-12-8(2)5-4-6-10(12)15-11/h4-6H,3,7H2,1-2H3
InChIKeyIBMUTTSXXFATBL-UHFFFAOYSA-N
XLogP2.66
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid
CID 83859383
2-(4-methyl-1,3-benzoxazol-2-yl)ethanamine;dihydrochloride
CID 91662919
N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-thiophen-2-ylacetamide
CID 91788014
2-(3-chloropropyl)-4-methyl-1,3-benzoxazole
CID 61037198
(2R)-2-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]propanamide
CID 119335823
2-(4-chlorobutyl)-4-methyl-1,3-benzoxazole
CID 61037199
2-methyl-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 131896751
1-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119805023
2-[1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexyl]acetic acid
CID 61037452
sodium;hydride;4-methyl-1,3-benzoxazole-2-carboxylic acid
CID 173103744
2,2,2-trifluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 79258276
2-[ethylsulfonyl(methyl)amino]-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]acetamide
CID 100638472

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one?
The IUPAC name of 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one (CID 112710879) is 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one.
What is the SMILES notation for 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one?
The canonical SMILES for 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one is CCC(=O)Cc1nc2c(C)cccc2o1.
What is the InChIKey of 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one?
The InChIKey is IBMUTTSXXFATBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9(14)7-11-13-12-8(2)5-4-6-10(12)15-11/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one?
1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one has a molecular weight of 203.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one is sourced from PubChem (CID 112710879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).