6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one

C12H12BrNO4 — CID 107507687

IUPAC6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCOCC(=O)CN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C12H12BrNO4/c1-17-6-9(15)5-14-10-4-8(13)2-3-11(10)18-7-12(14)16/h2-4H,5-7H2,1H3
InChIKeyBXBUTWRCIYHWJQ-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.39
Rot. Bonds4

About 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one

6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one (PubChem CID 107507687) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one
PubChem CID107507687
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCOCC(=O)CN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C12H12BrNO4/c1-17-6-9(15)5-14-10-4-8(13)2-3-11(10)18-7-12(14)16/h2-4H,5-7H2,1H3
InChIKeyBXBUTWRCIYHWJQ-UHFFFAOYSA-N
XLogP1.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
CID 63628396
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 107507712
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
N-[(4-bromophenyl)methyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 34755144
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one (CID 107507687) is 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one is COCC(=O)CN1C(=O)COc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one?
The InChIKey is BXBUTWRCIYHWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-17-6-9(15)5-14-10-4-8(13)2-3-11(10)18-7-12(14)16/h2-4H,5-7H2,1H3.
What are the key properties of 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one?
6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one has a molecular weight of 314.14 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 107507687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).