6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one

C13H14BrNO3 — CID 43340794

IUPAC6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)C(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)12(17)7-4-10-9(5-8(7)14)15-11(16)6-18-10/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyBPLWILAXKGQFDP-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.01
Rot. Bonds1

About 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one

6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43340794) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
PubChem CID43340794
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)C(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C13H14BrNO3/c1-13(2,3)12(17)7-4-10-9(5-8(7)14)15-11(16)6-18-10/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyBPLWILAXKGQFDP-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
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
3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid
CID 120532448
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-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
6-bromo-7-(5-chlorothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62276102
8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
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
7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
CID 165459079

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one (CID 43340794) is 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one is CC(C)(C)C(=O)c1cc2c(cc1Br)NC(=O)CO2.
What is the InChIKey of 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is BPLWILAXKGQFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2,3)12(17)7-4-10-9(5-8(7)14)15-11(16)6-18-10/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one?
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 312.16 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43340794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).