5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one

C13H17NO3 — CID 134527821

IUPAC5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
SMILESCCc1ccc2oc(=O)n(CC(C)(C)O)c2c1
InChIInChI=1S/C13H17NO3/c1-4-9-5-6-11-10(7-9)14(12(15)17-11)8-13(2,3)16/h5-7,16H,4,8H2,1-3H3
InChIKeyIGEFYBJVKKNMSZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.93
Rot. Bonds3

About 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one

5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one (PubChem CID 134527821) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
PubChem CID134527821
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
SMILESCCc1ccc2oc(=O)n(CC(C)(C)O)c2c1
InChIInChI=1S/C13H17NO3/c1-4-9-5-6-11-10(7-9)14(12(15)17-11)8-13(2,3)16/h5-7,16H,4,8H2,1-3H3
InChIKeyIGEFYBJVKKNMSZ-UHFFFAOYSA-N
XLogP1.93
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 118253847
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
3-ethyl-5-propyl-1,3-benzoxazol-2-one
CID 70297213
3-ethyl-5-[(hydroxyamino)methyl]-1,3-benzoxazol-2-one
CID 117297325
5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one
CID 118259006
5-(2-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 28916712
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
5-tert-butyl-3-(cyclopropylmethyl)-1,3-benzoxazol-2-one
CID 118259001
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 110775584

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one (CID 134527821) is 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one is CCc1ccc2oc(=O)n(CC(C)(C)O)c2c1.
What is the InChIKey of 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one?
The InChIKey is IGEFYBJVKKNMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-9-5-6-11-10(7-9)14(12(15)17-11)8-13(2,3)16/h5-7,16H,4,8H2,1-3H3.
What are the key properties of 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one?
5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one has a molecular weight of 235.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 134527821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).