2-bromo-2-nitropropane-1,1,3-triol

C3H6BrNO5 — CID 54444419

IUPAC2-bromo-2-nitropropane-1,1,3-triol
SMILESO=[N+]([O-])C(Br)(CO)C(O)O
InChIInChI=1S/C3H6BrNO5/c4-3(1-6,2(7)8)5(9)10/h2,6-8H,1H2
InChIKeyWQMKKLKWRILNDX-UHFFFAOYSA-N
MW215.99 g/mol
LogP-1.34
Rot. Bonds3

About 2-bromo-2-nitropropane-1,1,3-triol

2-bromo-2-nitropropane-1,1,3-triol (PubChem CID 54444419) has the molecular formula C3H6BrNO5 and a molecular weight of 215.99 g/mol. Its IUPAC name is 2-bromo-2-nitropropane-1,1,3-triol.

Molecular Properties

Compound Name2-bromo-2-nitropropane-1,1,3-triol
PubChem CID54444419
Molecular FormulaC3H6BrNO5
Molecular Weight215.99 g/mol
Exact Mass214.94
IUPAC Name2-bromo-2-nitropropane-1,1,3-triol
SMILESO=[N+]([O-])C(Br)(CO)C(O)O
InChIInChI=1S/C3H6BrNO5/c4-3(1-6,2(7)8)5(9)10/h2,6-8H,1H2
InChIKeyWQMKKLKWRILNDX-UHFFFAOYSA-N
XLogP-1.34
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.99
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze 2-bromo-2-nitropropane-1,1,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dinitropropane-1,2,3-triol
CID 22563653
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
2-methyl-3-(methylamino)-2-nitropropan-1-ol;hydrochloride
CID 86665551
2-bromo-2-nitropropan-1-ol;hydroperoxymethane
CID 174687508
2-bromo-2-nitropentan-3-ol
CID 87280074
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
CID 174619786
CID 174619786
2-nitropropane-1,1,2-triol
CID 174858439
2-fluoro-2-nitropropane-1,3-diol
CID 12683274
2-fluoro-1,2,2-trinitroethanol
CID 87384308
2,2,5,5-tetranitrohexane-1,6-diol
CID 4197212

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-nitropropane-1,1,3-triol?
The IUPAC name of 2-bromo-2-nitropropane-1,1,3-triol (CID 54444419) is 2-bromo-2-nitropropane-1,1,3-triol.
What is the SMILES notation for 2-bromo-2-nitropropane-1,1,3-triol?
The canonical SMILES for 2-bromo-2-nitropropane-1,1,3-triol is O=[N+]([O-])C(Br)(CO)C(O)O.
What is the InChIKey of 2-bromo-2-nitropropane-1,1,3-triol?
The InChIKey is WQMKKLKWRILNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrNO5/c4-3(1-6,2(7)8)5(9)10/h2,6-8H,1H2.
What are the key properties of 2-bromo-2-nitropropane-1,1,3-triol?
2-bromo-2-nitropropane-1,1,3-triol has a molecular weight of 215.99 g/mol, XLogP of -1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-nitropropane-1,1,3-triol is sourced from PubChem (CID 54444419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).