6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one

C11H13BrN2O2 — CID 116915103

IUPAC6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(C)C(Br)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H13BrN2O2/c1-13(2)10(12)7-4-5-8-9(6-7)16-11(15)14(8)3/h4-6,10H,1-3H3
InChIKeyLPLISFXOQKCTKY-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.09
Rot. Bonds2

About 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116915103) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116915103
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(C)C(Br)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H13BrN2O2/c1-13(2)10(12)7-4-5-8-9(6-7)16-11(15)14(8)3/h4-6,10H,1-3H3
InChIKeyLPLISFXOQKCTKY-UHFFFAOYSA-N
XLogP2.09
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 65020555
6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 55054345
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959
6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300385
6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298968
6-[methoxy(methylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116961538
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62275350
5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116947662

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 116915103) is 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one is CN(C)C(Br)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LPLISFXOQKCTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-13(2)10(12)7-4-5-8-9(6-7)16-11(15)14(8)3/h4-6,10H,1-3H3.
What are the key properties of 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 285.14 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116915103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).