6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one

Name: 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₅NO₄ — CID 116923098

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one

SMILESCCC(CO)C(=O)c1ccc2c(c1)oc(=O)n2C

InChIInChI=1S/C13H15NO4/c1-3-8(7-15)12(16)9-4-5-10-11(6-9)18-13(17)14(10)2/h4-6,8,15H,3,7H2,1-2H3

InChIKeyNNBFUXJJBSGFOZ-UHFFFAOYSA-N

MW249.27 g/mol

LogP1.33

Rot. Bonds4

About 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one

6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116923098) has the molecular formula C₁₃H₁₅NO₄ and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name	6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID	116923098
Molecular Formula	C₁₃H₁₅NO₄
Molecular Weight	249.27 g/mol
Exact Mass	249.10
IUPAC Name	6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILES	CCC(CO)C(=O)c1ccc2c(c1)oc(=O)n2C
InChI	InChI=1S/C13H15NO4/c1-3-8(7-15)12(16)9-4-5-10-11(6-9)18-13(17)14(10)2/h4-6,8,15H,3,7H2,1-2H3
InChIKey	NNBFUXJJBSGFOZ-UHFFFAOYSA-N
XLogP	1.33
TPSA	72.44 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	249.27
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one?

The IUPAC name of 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one (CID 116923098) is 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one?

The canonical SMILES for 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one is CCC(CO)C(=O)c1ccc2c(c1)oc(=O)n2C.

What is the InChIKey of 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one?

The InChIKey is NNBFUXJJBSGFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-8(7-15)12(16)9-4-5-10-11(6-9)18-13(17)14(10)2/h4-6,8,15H,3,7H2,1-2H3.

What are the key properties of 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one?

6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116923098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 116923098 — identifiers, structure, computed properties (public domain)

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