6-butanoyl-3H-1,3-benzoxazol-2-one

C11H11NO3 — CID 3054044

IUPAC6-butanoyl-3H-1,3-benzoxazol-2-one
SMILESCCCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11NO3/c1-2-3-9(13)7-4-5-8-10(6-7)15-11(14)12-8/h4-6H,2-3H2,1H3,(H,12,14)
InChIKeyWRZHCJAMRKTKNK-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.10
Rot. Bonds3

About 6-butanoyl-3H-1,3-benzoxazol-2-one

6-butanoyl-3H-1,3-benzoxazol-2-one (PubChem CID 3054044) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 6-butanoyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-butanoyl-3H-1,3-benzoxazol-2-one
PubChem CID3054044
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name6-butanoyl-3H-1,3-benzoxazol-2-one
SMILESCCCC(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11NO3/c1-2-3-9(13)7-4-5-8-10(6-7)15-11(14)12-8/h4-6H,2-3H2,1H3,(H,12,14)
InChIKeyWRZHCJAMRKTKNK-UHFFFAOYSA-N
XLogP2.10
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-butanoyl-3H-1,3-benzoxazol-2-one (CID 3054044) is 6-butanoyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-butanoyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-butanoyl-3H-1,3-benzoxazol-2-one is CCCC(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-butanoyl-3H-1,3-benzoxazol-2-one?
The InChIKey is WRZHCJAMRKTKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-3-9(13)7-4-5-8-10(6-7)15-11(14)12-8/h4-6H,2-3H2,1H3,(H,12,14).
What are the key properties of 6-butanoyl-3H-1,3-benzoxazol-2-one?
6-butanoyl-3H-1,3-benzoxazol-2-one has a molecular weight of 205.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 3054044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).