2-bromo-2-nitropropan-1-ol;hydroperoxymethane

C4H10BrNO5 — CID 174687508

IUPAC2-bromo-2-nitropropan-1-ol;hydroperoxymethane
SMILESCC(Br)(CO)[N+](=O)[O-].COO
InChIInChI=1S/C3H6BrNO3.CH4O2/c1-3(4,2-6)5(7)8;1-3-2/h6H,2H2,1H3;2H,1H3
InChIKeyVSDCBTINNHSLDZ-UHFFFAOYSA-N
MW232.03 g/mol
LogP0.47
Rot. Bonds2

About 2-bromo-2-nitropropan-1-ol;hydroperoxymethane

2-bromo-2-nitropropan-1-ol;hydroperoxymethane (PubChem CID 174687508) has the molecular formula C4H10BrNO5 and a molecular weight of 232.03 g/mol. Its IUPAC name is 2-bromo-2-nitropropan-1-ol;hydroperoxymethane.

Molecular Properties

Compound Name2-bromo-2-nitropropan-1-ol;hydroperoxymethane
PubChem CID174687508
Molecular FormulaC4H10BrNO5
Molecular Weight232.03 g/mol
Exact Mass230.97
IUPAC Name2-bromo-2-nitropropan-1-ol;hydroperoxymethane
SMILESCC(Br)(CO)[N+](=O)[O-].COO
InChIInChI=1S/C3H6BrNO3.CH4O2/c1-3(4,2-6)5(7)8;1-3-2/h6H,2H2,1H3;2H,1H3
InChIKeyVSDCBTINNHSLDZ-UHFFFAOYSA-N
XLogP0.47
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.03
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

acetaldehyde;bis(2-bromo-2-nitropropan-1-ol);1,1-dibromo-1-nitroethane;2,2-dibromo-2-nitroethanol;methane;nitromethane
CID 159511458
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
2-bromo-2-nitropentan-3-ol
CID 87280074
5-bromo-5-nitrohex-1-ene
CID 15049513
2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
CID 86663656
2-bromo-2-nitropropane-1,1,3-triol
CID 54444419
1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
CID 12714361
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291
(2-methyl-2-nitropropyl) 2-bromoacetate
CID 154217434
[(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate
CID 158532733
methyl nitrate
CID 11724

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-nitropropan-1-ol;hydroperoxymethane?
The IUPAC name of 2-bromo-2-nitropropan-1-ol;hydroperoxymethane (CID 174687508) is 2-bromo-2-nitropropan-1-ol;hydroperoxymethane.
What is the SMILES notation for 2-bromo-2-nitropropan-1-ol;hydroperoxymethane?
The canonical SMILES for 2-bromo-2-nitropropan-1-ol;hydroperoxymethane is CC(Br)(CO)[N+](=O)[O-].COO.
What is the InChIKey of 2-bromo-2-nitropropan-1-ol;hydroperoxymethane?
The InChIKey is VSDCBTINNHSLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrNO3.CH4O2/c1-3(4,2-6)5(7)8;1-3-2/h6H,2H2,1H3;2H,1H3.
What are the key properties of 2-bromo-2-nitropropan-1-ol;hydroperoxymethane?
2-bromo-2-nitropropan-1-ol;hydroperoxymethane has a molecular weight of 232.03 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-nitropropan-1-ol;hydroperoxymethane is sourced from PubChem (CID 174687508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).