1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one

C13H15NO2 — CID 82285124

IUPAC1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
SMILESCCc1nc2cc(C(=O)C(C)C)ccc2o1
InChIInChI=1S/C13H15NO2/c1-4-12-14-10-7-9(13(15)8(2)3)5-6-11(10)16-12/h5-8H,4H2,1-3H3
InChIKeyBLUYDNHABABPSB-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.23
Rot. Bonds3

About 1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one

1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one (PubChem CID 82285124) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
PubChem CID82285124
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
SMILESCCc1nc2cc(C(=O)C(C)C)ccc2o1
InChIInChI=1S/C13H15NO2/c1-4-12-14-10-7-9(13(15)8(2)3)5-6-11(10)16-12/h5-8H,4H2,1-3H3
InChIKeyBLUYDNHABABPSB-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

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Related Compounds

2-methyl-1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82294744
1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one
CID 82289175
2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
CID 1214797
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82294745
2-(2-ethyl-1,3-benzoxazol-5-yl)acetate
CID 6986797
1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
CID 82285127
(2S)-2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)propanamide;hydrochloride
CID 119290751
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one (CID 82285124) is 1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one is CCc1nc2cc(C(=O)C(C)C)ccc2o1.
What is the InChIKey of 1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one?
The InChIKey is BLUYDNHABABPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-12-14-10-7-9(13(15)8(2)3)5-6-11(10)16-12/h5-8H,4H2,1-3H3.
What are the key properties of 1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one?
1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one 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-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one is sourced from PubChem (CID 82285124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).