1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone

C13H15NO2 — CID 82285127

IUPAC1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1ccc2oc(CC(C)C)nc2c1
InChIInChI=1S/C13H15NO2/c1-8(2)6-13-14-11-7-10(9(3)15)4-5-12(11)16-13/h4-5,7-8H,6H2,1-3H3
InChIKeyNKLBQIXSNFDTGN-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.23
Rot. Bonds3

About 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone

1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone (PubChem CID 82285127) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
PubChem CID82285127
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1ccc2oc(CC(C)C)nc2c1
InChIInChI=1S/C13H15NO2/c1-8(2)6-13-14-11-7-10(9(3)15)4-5-12(11)16-13/h4-5,7-8H,6H2,1-3H3
InChIKeyNKLBQIXSNFDTGN-UHFFFAOYSA-N
XLogP3.23
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82294744
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696
1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one
CID 82289175
1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82285124
1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid
CID 117099425
CID 156813842
CID 156813842
1-(2-nitro-1,3-benzoxazol-5-yl)ethanone
CID 131328273
1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
CID 83894123
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
CID 178176303
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone (CID 82285127) is 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1ccc2oc(CC(C)C)nc2c1.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is NKLBQIXSNFDTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8(2)6-13-14-11-7-10(9(3)15)4-5-12(11)16-13/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone?
1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 217.27 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 82285127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).