6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one

C15H19NO3 — CID 28816456

IUPAC6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(C)(C)Oc2ccc(C(C)=O)cc21
InChIInChI=1S/C15H19NO3/c1-5-8-16-12-9-11(10(2)17)6-7-13(12)19-15(3,4)14(16)18/h6-7,9H,5,8H2,1-4H3
InChIKeyPURKXUWKERUWGI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.80
Rot. Bonds3

About 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one

6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one (PubChem CID 28816456) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
PubChem CID28816456
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(C)(C)Oc2ccc(C(C)=O)cc21
InChIInChI=1S/C15H19NO3/c1-5-8-16-12-9-11(10(2)17)6-7-13(12)19-15(3,4)14(16)18/h6-7,9H,5,8H2,1-4H3
InChIKeyPURKXUWKERUWGI-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82022039
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
6-acetyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816433
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 28816546
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888
6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82028717
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 28816522
ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 28816383

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one (CID 28816456) is 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)C(C)(C)Oc2ccc(C(C)=O)cc21.
What is the InChIKey of 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is PURKXUWKERUWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-8-16-12-9-11(10(2)17)6-7-13(12)19-15(3,4)14(16)18/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28816456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).