[3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate

C8H12BrN3O6S — CID 129102678

IUPAC[3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate
SMILESCC(O)(COS(C)(=O)=O)Cn1cc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H12BrN3O6S/c1-8(13,5-18-19(2,16)17)4-11-3-6(12(14)15)10-7(11)9/h3,13H,4-5H2,1-2H3
InChIKeyUKUUPMOVBHHKHL-UHFFFAOYSA-N
MW358.17 g/mol
LogP0.28
Rot. Bonds6

About [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate

[3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate (PubChem CID 129102678) has the molecular formula C8H12BrN3O6S and a molecular weight of 358.17 g/mol. Its IUPAC name is [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate
PubChem CID129102678
Molecular FormulaC8H12BrN3O6S
Molecular Weight358.17 g/mol
Exact Mass356.96
IUPAC Name[3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate
SMILESCC(O)(COS(C)(=O)=O)Cn1cc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H12BrN3O6S/c1-8(13,5-18-19(2,16)17)4-11-3-6(12(14)15)10-7(11)9/h3,13H,4-5H2,1-2H3
InChIKeyUKUUPMOVBHHKHL-UHFFFAOYSA-N
XLogP0.28
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 130362833
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid
CID 141088158
2-bromo-1-(cyclopropylmethyl)-4-nitroimidazole
CID 167328062
4-(2-bromo-4-nitroimidazol-1-yl)-2-methyl-4-tri(propan-2-yl)silyloxybutan-2-ol
CID 66968727
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 71617866
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 141088104
2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole
CID 167328065
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate
CID 69482297
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 71618794
1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol
CID 23081517
1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol
CID 141290215
(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate
CID 23081519

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate?
The IUPAC name of [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate (CID 129102678) is [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate.
What is the SMILES notation for [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate?
The canonical SMILES for [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate is CC(O)(COS(C)(=O)=O)Cn1cc([N+](=O)[O-])nc1Br.
What is the InChIKey of [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate?
The InChIKey is UKUUPMOVBHHKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O6S/c1-8(13,5-18-19(2,16)17)4-11-3-6(12(14)15)10-7(11)9/h3,13H,4-5H2,1-2H3.
What are the key properties of [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate?
[3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate has a molecular weight of 358.17 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate is sourced from PubChem (CID 129102678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).