3-bromo-2-nitrobutan-1-ol

C4H8BrNO3 — CID 22762403

IUPAC3-bromo-2-nitrobutan-1-ol
SMILESCC(Br)C(CO)[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO3/c1-3(5)4(2-7)6(8)9/h3-4,7H,2H2,1H3
InChIKeyAFOLGVOZNOKVFV-UHFFFAOYSA-N
MW198.02 g/mol
LogP0.41
Rot. Bonds3

About 3-bromo-2-nitrobutan-1-ol

3-bromo-2-nitrobutan-1-ol (PubChem CID 22762403) has the molecular formula C4H8BrNO3 and a molecular weight of 198.02 g/mol. Its IUPAC name is 3-bromo-2-nitrobutan-1-ol.

Molecular Properties

Compound Name3-bromo-2-nitrobutan-1-ol
PubChem CID22762403
Molecular FormulaC4H8BrNO3
Molecular Weight198.02 g/mol
Exact Mass196.97
IUPAC Name3-bromo-2-nitrobutan-1-ol
SMILESCC(Br)C(CO)[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO3/c1-3(5)4(2-7)6(8)9/h3-4,7H,2H2,1H3
InChIKeyAFOLGVOZNOKVFV-UHFFFAOYSA-N
XLogP0.41
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.02
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-bromo-2-nitrobutan-1-ol?
The IUPAC name of 3-bromo-2-nitrobutan-1-ol (CID 22762403) is 3-bromo-2-nitrobutan-1-ol.
What is the SMILES notation for 3-bromo-2-nitrobutan-1-ol?
The canonical SMILES for 3-bromo-2-nitrobutan-1-ol is CC(Br)C(CO)[N+](=O)[O-].
What is the InChIKey of 3-bromo-2-nitrobutan-1-ol?
The InChIKey is AFOLGVOZNOKVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO3/c1-3(5)4(2-7)6(8)9/h3-4,7H,2H2,1H3.
What are the key properties of 3-bromo-2-nitrobutan-1-ol?
3-bromo-2-nitrobutan-1-ol has a molecular weight of 198.02 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-nitrobutan-1-ol is sourced from PubChem (CID 22762403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).