5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one

C11H13BrN2O2 — CID 115262110

IUPAC5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CBr)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C11H13BrN2O2/c1-13(7-12)6-8-3-4-10-9(5-8)14(2)11(15)16-10/h3-5H,6-7H2,1-2H3
InChIKeyDFZAPGNAKQTVGU-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.92
Rot. Bonds3

About 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one

5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115262110) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115262110
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCN(CBr)Cc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C11H13BrN2O2/c1-13(7-12)6-8-3-4-10-9(5-8)14(2)11(15)16-10/h3-5H,6-7H2,1-2H3
InChIKeyDFZAPGNAKQTVGU-UHFFFAOYSA-N
XLogP1.92
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one (CID 115262110) is 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one is CN(CBr)Cc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is DFZAPGNAKQTVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-13(7-12)6-8-3-4-10-9(5-8)14(2)11(15)16-10/h3-5H,6-7H2,1-2H3.
What are the key properties of 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 285.14 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115262110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).