5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one

C9H9BrN2O2 — CID 116961970

IUPAC5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(Br)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H9BrN2O2/c1-11-8(10)5-2-3-7-6(4-5)12-9(13)14-7/h2-4,8,11H,1H3,(H,12,13)
InChIKeyBPUSOTOTQXKLAT-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.73
Rot. Bonds2

About 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one

5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116961970) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID116961970
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(Br)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H9BrN2O2/c1-11-8(10)5-2-3-7-6(4-5)12-9(13)14-7/h2-4,8,11H,1H3,(H,12,13)
InChIKeyBPUSOTOTQXKLAT-UHFFFAOYSA-N
XLogP1.73
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116952874
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612
methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
CID 116946022
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
CID 116831038
methyl 1-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylate
CID 116944414
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one (CID 116961970) is 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one is CNC(Br)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is BPUSOTOTQXKLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-11-8(10)5-2-3-7-6(4-5)12-9(13)14-7/h2-4,8,11H,1H3,(H,12,13).
What are the key properties of 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one?
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 257.09 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).