2-bromo-2-nitrobutane-1,1-diol

C4H8BrNO4 — CID 139650773

IUPAC2-bromo-2-nitrobutane-1,1-diol
SMILESCCC(Br)(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO4/c1-2-4(5,3(7)8)6(9)10/h3,7-8H,2H2,1H3
InChIKeyLLKRCVHBNUPCSM-UHFFFAOYSA-N
MW214.01 g/mol
LogP0.08
Rot. Bonds3

About 2-bromo-2-nitrobutane-1,1-diol

2-bromo-2-nitrobutane-1,1-diol (PubChem CID 139650773) has the molecular formula C4H8BrNO4 and a molecular weight of 214.01 g/mol. Its IUPAC name is 2-bromo-2-nitrobutane-1,1-diol.

Molecular Properties

Compound Name2-bromo-2-nitrobutane-1,1-diol
PubChem CID139650773
Molecular FormulaC4H8BrNO4
Molecular Weight214.01 g/mol
Exact Mass212.96
IUPAC Name2-bromo-2-nitrobutane-1,1-diol
SMILESCCC(Br)(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO4/c1-2-4(5,3(7)8)6(9)10/h3,7-8H,2H2,1H3
InChIKeyLLKRCVHBNUPCSM-UHFFFAOYSA-N
XLogP0.08
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.01
LogP ≤ 50.08
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-nitrobutane-1,1-diol?
The IUPAC name of 2-bromo-2-nitrobutane-1,1-diol (CID 139650773) is 2-bromo-2-nitrobutane-1,1-diol.
What is the SMILES notation for 2-bromo-2-nitrobutane-1,1-diol?
The canonical SMILES for 2-bromo-2-nitrobutane-1,1-diol is CCC(Br)(C(O)O)[N+](=O)[O-].
What is the InChIKey of 2-bromo-2-nitrobutane-1,1-diol?
The InChIKey is LLKRCVHBNUPCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO4/c1-2-4(5,3(7)8)6(9)10/h3,7-8H,2H2,1H3.
What are the key properties of 2-bromo-2-nitrobutane-1,1-diol?
2-bromo-2-nitrobutane-1,1-diol has a molecular weight of 214.01 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-nitrobutane-1,1-diol is sourced from PubChem (CID 139650773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).