3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one

C12H14BrNO2 — CID 118225604

IUPAC3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
SMILESCc1ccc2c(c1)N(C(=O)CCBr)CCO2
InChIInChI=1S/C12H14BrNO2/c1-9-2-3-11-10(8-9)14(6-7-16-11)12(15)4-5-13/h2-3,8H,4-7H2,1H3
InChIKeyFZWKZTCQUDDUKE-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.51
Rot. Bonds2

About 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one

3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one (PubChem CID 118225604) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
PubChem CID118225604
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
SMILESCc1ccc2c(c1)N(C(=O)CCBr)CCO2
InChIInChI=1S/C12H14BrNO2/c1-9-2-3-11-10(8-9)14(6-7-16-11)12(15)4-5-13/h2-3,8H,4-7H2,1H3
InChIKeyFZWKZTCQUDDUKE-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
N,N,6-trimethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639196
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 3235836
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 118225622
3-amino-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632908
N-(2-methylcyclohexyl)-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512928
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylphenoxy)ethanone
CID 110714286
3-(methylamino)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632912
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate
CID 46860548
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512957

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The IUPAC name of 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one (CID 118225604) is 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The canonical SMILES for 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one is Cc1ccc2c(c1)N(C(=O)CCBr)CCO2.
What is the InChIKey of 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The InChIKey is FZWKZTCQUDDUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-9-2-3-11-10(8-9)14(6-7-16-11)12(15)4-5-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one has a molecular weight of 284.15 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one is sourced from PubChem (CID 118225604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).