3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one

C13H15NO3 — CID 62298450

IUPAC3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(=O)C(C)C)ccc21
InChIInChI=1S/C13H15NO3/c1-4-14-10-6-5-9(12(15)8(2)3)7-11(10)17-13(14)16/h5-8H,4H2,1-3H3
InChIKeyVBPFWCBUDHFUSJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.45
Rot. Bonds3

About 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one

3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one (PubChem CID 62298450) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
PubChem CID62298450
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(=O)C(C)C)ccc21
InChIInChI=1S/C13H15NO3/c1-4-14-10-6-5-9(12(15)8(2)3)7-11(10)17-13(14)16/h5-8H,4H2,1-3H3
InChIKeyVBPFWCBUDHFUSJ-UHFFFAOYSA-N
XLogP2.45
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
CID 82984978
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172
6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 114874044
3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299879
4-bromo-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 50796749
6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one
CID 114876162
3-ethyl-6-(piperidine-3-carbonyl)-1,3-benzoxazol-2-one
CID 64815332
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923098
3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82063191

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one (CID 62298450) is 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(=O)C(C)C)ccc21.
What is the InChIKey of 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one?
The InChIKey is VBPFWCBUDHFUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-14-10-6-5-9(12(15)8(2)3)7-11(10)17-13(14)16/h5-8H,4H2,1-3H3.
What are the key properties of 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one?
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one has a molecular weight of 233.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 62298450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).