6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one

C12H15BrN2O2 — CID 115262609

IUPAC6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CNCBr)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H15BrN2O2/c1-12(2,6-14-7-13)8-3-4-9-10(5-8)17-11(16)15-9/h3-5,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyXWUVLUIVZPZDKG-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.34
Rot. Bonds4

About 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one

6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 115262609) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one
PubChem CID115262609
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CNCBr)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H15BrN2O2/c1-12(2,6-14-7-13)8-3-4-9-10(5-8)17-11(16)15-9/h3-5,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyXWUVLUIVZPZDKG-UHFFFAOYSA-N
XLogP2.34
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.34
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-[2-methyl-1-[2-(methylamino)ethylamino]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 115196207
6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 116855628
1-amino-3-[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]urea
CID 115193194
2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile
CID 115130684
6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115135340
N-(bromomethyl)-2-(3,4-difluorophenyl)-2-methylpropan-1-amine
CID 115262544
2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115136583
5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one
CID 115228596
5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115135265

Frequently Asked Questions

What is the IUPAC name of 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one (CID 115262609) is 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one is CC(C)(CNCBr)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is XWUVLUIVZPZDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(2,6-14-7-13)8-3-4-9-10(5-8)17-11(16)15-9/h3-5,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one?
6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 299.17 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(bromomethylamino)-2-methylpropan-2-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115262609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).