6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one

C14H17NO3 — CID 43162307

IUPAC6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C(C)(C)C)cc2NC1=O
InChIInChI=1S/C14H17NO3/c1-8-13(17)15-10-7-9(5-6-11(10)18-8)12(16)14(2,3)4/h5-8H,1-4H3,(H,15,17)
InChIKeySHKYRXUIJYUZPF-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.63
Rot. Bonds1

About 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 43162307) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID43162307
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C(C)(C)C)cc2NC1=O
InChIInChI=1S/C14H17NO3/c1-8-13(17)15-10-7-9(5-6-11(10)18-8)12(16)14(2,3)4/h5-8H,1-4H3,(H,15,17)
InChIKeySHKYRXUIJYUZPF-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
2-methyl-6-(pyridine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43340904
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 78464300
2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidamide
CID 82492025
2-methyl-6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463663
6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498658

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 43162307) is 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)C(C)(C)C)cc2NC1=O.
What is the InChIKey of 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is SHKYRXUIJYUZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-13(17)15-10-7-9(5-6-11(10)18-8)12(16)14(2,3)4/h5-8H,1-4H3,(H,15,17).
What are the key properties of 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 247.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43162307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).