6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one

C13H15NO4 — CID 116923075

IUPAC6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCC(CO)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15NO4/c1-2-8(6-15)13(17)9-3-4-11-10(5-9)14-12(16)7-18-11/h3-5,8,15H,2,6-7H2,1H3,(H,14,16)
InChIKeyTVXRQXRBGNFWHA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.22
Rot. Bonds4

About 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one

6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116923075) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID116923075
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
SMILESCCC(CO)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15NO4/c1-2-8(6-15)13(17)9-3-4-11-10(5-9)14-12(16)7-18-11/h3-5,8,15H,2,6-7H2,1H3,(H,14,16)
InChIKeyTVXRQXRBGNFWHA-UHFFFAOYSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
5-[2-(hydroxymethyl)butanoyl]-1,3-dihydroindol-2-one
CID 116923044
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
N-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 79252140
N-(5-hydroxy-4-methylpentyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 103861469

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one (CID 116923075) is 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one is CCC(CO)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is TVXRQXRBGNFWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-8(6-15)13(17)9-3-4-11-10(5-9)14-12(16)7-18-11/h3-5,8,15H,2,6-7H2,1H3,(H,14,16).
What are the key properties of 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 249.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116923075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).