2-bromo-2-nitropentan-3-ol

C5H10BrNO3 — CID 87280074

IUPAC2-bromo-2-nitropentan-3-ol
SMILESCCC(O)C(C)(Br)[N+](=O)[O-]
InChIInChI=1S/C5H10BrNO3/c1-3-4(8)5(2,6)7(9)10/h4,8H,3H2,1-2H3
InChIKeyQPIHAZLMEKHBED-UHFFFAOYSA-N
MW212.04 g/mol
LogP1.15
Rot. Bonds3

About 2-bromo-2-nitropentan-3-ol

2-bromo-2-nitropentan-3-ol (PubChem CID 87280074) has the molecular formula C5H10BrNO3 and a molecular weight of 212.04 g/mol. Its IUPAC name is 2-bromo-2-nitropentan-3-ol.

Molecular Properties

Compound Name2-bromo-2-nitropentan-3-ol
PubChem CID87280074
Molecular FormulaC5H10BrNO3
Molecular Weight212.04 g/mol
Exact Mass210.98
IUPAC Name2-bromo-2-nitropentan-3-ol
SMILESCCC(O)C(C)(Br)[N+](=O)[O-]
InChIInChI=1S/C5H10BrNO3/c1-3-4(8)5(2,6)7(9)10/h4,8H,3H2,1-2H3
InChIKeyQPIHAZLMEKHBED-UHFFFAOYSA-N
XLogP1.15
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.04
LogP ≤ 51.15
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'}

Analyze 2-bromo-2-nitropentan-3-ol 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

2,3-dibromo-2-nitrobutane
CID 119095456
(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane
CID 125484260
(1-acetyloxy-2-bromo-2-nitropropyl) acetate
CID 88635349
(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane
CID 125484341
2-bromo-2-nitropropan-1-ol;hydroperoxymethane
CID 174687508
2-nitropropane-1,1,2-triol
CID 174858439
1-nitropropan-1-ol;hydrobromide
CID 174552907
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
2,2,3-trinitropentane
CID 154144394
2,5,6-trimethyl-2,6-dinitroheptan-3-ol
CID 58308991
4-methyl-4-nitropentan-2-ol
CID 12028005

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-nitropentan-3-ol?
The IUPAC name of 2-bromo-2-nitropentan-3-ol (CID 87280074) is 2-bromo-2-nitropentan-3-ol.
What is the SMILES notation for 2-bromo-2-nitropentan-3-ol?
The canonical SMILES for 2-bromo-2-nitropentan-3-ol is CCC(O)C(C)(Br)[N+](=O)[O-].
What is the InChIKey of 2-bromo-2-nitropentan-3-ol?
The InChIKey is QPIHAZLMEKHBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO3/c1-3-4(8)5(2,6)7(9)10/h4,8H,3H2,1-2H3.
What are the key properties of 2-bromo-2-nitropentan-3-ol?
2-bromo-2-nitropentan-3-ol has a molecular weight of 212.04 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-nitropentan-3-ol is sourced from PubChem (CID 87280074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).