2-bromo-2-nitrohexane-1,1-diol

C6H12BrNO4 — CID 175273943

IUPAC2-bromo-2-nitrohexane-1,1-diol
SMILESCCCCC(Br)(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C6H12BrNO4/c1-2-3-4-6(7,5(9)10)8(11)12/h5,9-10H,2-4H2,1H3
InChIKeyMAARKFACKWMPMW-UHFFFAOYSA-N
MW242.07 g/mol
LogP0.86
Rot. Bonds5

About 2-bromo-2-nitrohexane-1,1-diol

2-bromo-2-nitrohexane-1,1-diol (PubChem CID 175273943) has the molecular formula C6H12BrNO4 and a molecular weight of 242.07 g/mol. Its IUPAC name is 2-bromo-2-nitrohexane-1,1-diol.

Molecular Properties

Compound Name2-bromo-2-nitrohexane-1,1-diol
PubChem CID175273943
Molecular FormulaC6H12BrNO4
Molecular Weight242.07 g/mol
Exact Mass240.99
IUPAC Name2-bromo-2-nitrohexane-1,1-diol
SMILESCCCCC(Br)(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C6H12BrNO4/c1-2-3-4-6(7,5(9)10)8(11)12/h5,9-10H,2-4H2,1H3
InChIKeyMAARKFACKWMPMW-UHFFFAOYSA-N
XLogP0.86
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-nitrohexane-1,1-diol?
The IUPAC name of 2-bromo-2-nitrohexane-1,1-diol (CID 175273943) is 2-bromo-2-nitrohexane-1,1-diol.
What is the SMILES notation for 2-bromo-2-nitrohexane-1,1-diol?
The canonical SMILES for 2-bromo-2-nitrohexane-1,1-diol is CCCCC(Br)(C(O)O)[N+](=O)[O-].
What is the InChIKey of 2-bromo-2-nitrohexane-1,1-diol?
The InChIKey is MAARKFACKWMPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO4/c1-2-3-4-6(7,5(9)10)8(11)12/h5,9-10H,2-4H2,1H3.
What are the key properties of 2-bromo-2-nitrohexane-1,1-diol?
2-bromo-2-nitrohexane-1,1-diol has a molecular weight of 242.07 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-nitrohexane-1,1-diol is sourced from PubChem (CID 175273943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).