7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one

C10H8BrNO3 — CID 43152987

IUPAC7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C10H8BrNO3/c1-5(13)6-2-9-8(3-7(6)11)12-10(14)4-15-9/h2-3H,4H2,1H3,(H,12,14)
InChIKeyGNZGFWFVMHOQFJ-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.98
Rot. Bonds1

About 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one

7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one (PubChem CID 43152987) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
PubChem CID43152987
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C10H8BrNO3/c1-5(13)6-2-9-8(3-7(6)11)12-10(14)4-15-9/h2-3H,4H2,1H3,(H,12,14)
InChIKeyGNZGFWFVMHOQFJ-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 80534145
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463629
6-bromo-7-(2,5-dichlorothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 107959929
6-bromo-7-(5-chlorothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62276102
3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid
CID 120532448
6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 138042997
6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 128646346
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107949715
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one (CID 43152987) is 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one is CC(=O)c1cc2c(cc1Br)NC(=O)CO2.
What is the InChIKey of 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one?
The InChIKey is GNZGFWFVMHOQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-5(13)6-2-9-8(3-7(6)11)12-10(14)4-15-9/h2-3H,4H2,1H3,(H,12,14).
What are the key properties of 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one?
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one has a molecular weight of 270.08 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43152987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).