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

C12H14BrNO2 — CID 61097770

IUPAC6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)C(Br)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14BrNO2/c1-7(2)12(13)8-3-4-10-9(5-8)14-11(15)6-16-10/h3-5,7,12H,6H2,1-2H3,(H,14,15)
InChIKeyOIBIRMDRPHZYAR-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.11
Rot. Bonds2

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

6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one (PubChem CID 61097770) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
PubChem CID61097770
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)C(Br)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14BrNO2/c1-7(2)12(13)8-3-4-10-9(5-8)14-11(15)6-16-10/h3-5,7,12H,6H2,1-2H3,(H,14,15)
InChIKeyOIBIRMDRPHZYAR-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61098369
6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107002724
6-[bromo-(2,6-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61097571
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107991749
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one (CID 61097770) is 6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one is CC(C)C(Br)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is OIBIRMDRPHZYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7(2)12(13)8-3-4-10-9(5-8)14-11(15)6-16-10/h3-5,7,12H,6H2,1-2H3,(H,14,15).
What are the key properties of 6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one?
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 284.15 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61097770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).