(2R)-2-bromo-2-nitroethanol

C2H4BrNO3 — CID 76972500

IUPAC(2R)-2-bromo-2-nitroethanol
SMILESO=[N+]([O-])[C@H](Br)CO
InChIInChI=1S/C2H4BrNO3/c3-2(1-5)4(6)7/h2,5H,1H2/t2-/m0/s1
InChIKeyOGGHUMVMTWCANK-REOHCLBHSA-N
MW169.96 g/mol
LogP-0.02
Rot. Bonds2

About (2R)-2-bromo-2-nitroethanol

(2R)-2-bromo-2-nitroethanol (PubChem CID 76972500) has the molecular formula C2H4BrNO3 and a molecular weight of 169.96 g/mol. Its IUPAC name is (2R)-2-bromo-2-nitroethanol.

Molecular Properties

Compound Name(2R)-2-bromo-2-nitroethanol
PubChem CID76972500
Molecular FormulaC2H4BrNO3
Molecular Weight169.96 g/mol
Exact Mass168.94
IUPAC Name(2R)-2-bromo-2-nitroethanol
SMILESO=[N+]([O-])[C@H](Br)CO
InChIInChI=1S/C2H4BrNO3/c3-2(1-5)4(6)7/h2,5H,1H2/t2-/m0/s1
InChIKeyOGGHUMVMTWCANK-REOHCLBHSA-N
XLogP-0.02
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.96
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-1,4-dinitrobutane
CID 14089016
(2S)-2-bromopropan-1-ol;nitric acid
CID 71377270
2-bromo-1-nitropropane-1,3-diol
CID 22119338
sodium;2,2-dinitroethanol;hydride
CID 173440263
(2S,5R)-2,5-dinitrohexane-1,6-diol
CID 92543376
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884
sodium;propane-1,2-diol;nitrate
CID 174898627
3-bromo-4-nitropentan-1-ol
CID 174456349
azane;1,3-dihydroxypropan-2-yl nitrate
CID 139485194
ethene;tris(nitric acid);propane-1,2,3-triol
CID 173206500
methanol;1-nitropropane-1,2,3-triol
CID 159478101
λ2-plumbane;1-nitropropane-1,2,3-triol
CID 174607017

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-2-nitroethanol?
The IUPAC name of (2R)-2-bromo-2-nitroethanol (CID 76972500) is (2R)-2-bromo-2-nitroethanol.
What is the SMILES notation for (2R)-2-bromo-2-nitroethanol?
The canonical SMILES for (2R)-2-bromo-2-nitroethanol is O=[N+]([O-])[C@H](Br)CO.
What is the InChIKey of (2R)-2-bromo-2-nitroethanol?
The InChIKey is OGGHUMVMTWCANK-REOHCLBHSA-N. The full InChI is InChI=1S/C2H4BrNO3/c3-2(1-5)4(6)7/h2,5H,1H2/t2-/m0/s1.
What are the key properties of (2R)-2-bromo-2-nitroethanol?
(2R)-2-bromo-2-nitroethanol has a molecular weight of 169.96 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-2-nitroethanol is sourced from PubChem (CID 76972500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).