1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one

C15H19NO3 — CID 82340649

IUPAC1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(C(C)=O)CC(C)(C)O2
InChIInChI=1S/C15H19NO3/c1-5-13(18)11-6-7-14-12(8-11)16(10(2)17)9-15(3,4)19-14/h6-8H,5,9H2,1-4H3
InChIKeyGXTXSXAHKCJWJR-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.80
Rot. Bonds2

About 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one

1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one (PubChem CID 82340649) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
PubChem CID82340649
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(C(C)=O)CC(C)(C)O2
InChIInChI=1S/C15H19NO3/c1-5-13(18)11-6-7-14-12(8-11)16(10(2)17)9-15(3,4)19-14/h6-8H,5,9H2,1-4H3
InChIKeyGXTXSXAHKCJWJR-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one
CID 82340631
4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one
CID 82340802
2-chloro-1-(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)ethanone
CID 82340320
1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340644
1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340647
2-[(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 95966717
1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340629
1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one
CID 90462006
1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)ethanone
CID 135066750
5-propanoylspiro[1-benzofuran-2,1'-cyclopropane]-3-one
CID 12926044
4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 82533666

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one?
The IUPAC name of 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one (CID 82340649) is 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one.
What is the SMILES notation for 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one?
The canonical SMILES for 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one is CCC(=O)c1ccc2c(c1)N(C(C)=O)CC(C)(C)O2.
What is the InChIKey of 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one?
The InChIKey is GXTXSXAHKCJWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-13(18)11-6-7-14-12(8-11)16(10(2)17)9-15(3,4)19-14/h6-8H,5,9H2,1-4H3.
What are the key properties of 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one?
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one has a molecular weight of 261.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one is sourced from PubChem (CID 82340649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).