6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one

C13H15NO3 — CID 43162308

IUPAC6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H15NO3/c1-3-4-11(15)9-5-6-12-10(7-9)14-13(16)8(2)17-12/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyDIDAPUTUUYJADA-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.39
Rot. Bonds3

About 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one

6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 43162308) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID43162308
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H15NO3/c1-3-4-11(15)9-5-6-12-10(7-9)14-13(16)8(2)17-12/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyDIDAPUTUUYJADA-UHFFFAOYSA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 78464300
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498658
methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate
CID 82347021
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 65237117
6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43340877
2-methyl-6-(pyridine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43340904

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one (CID 43162308) is 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one is CCCC(=O)c1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DIDAPUTUUYJADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-4-11(15)9-5-6-12-10(7-9)14-13(16)8(2)17-12/h5-8H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one?
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 233.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43162308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).