1-bromo-2-nitrobutan-1-ol

C4H8BrNO3 — CID 160717516

IUPAC1-bromo-2-nitrobutan-1-ol
SMILESCCC(C(O)Br)[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO3/c1-2-3(4(5)7)6(8)9/h3-4,7H,2H2,1H3
InChIKeyRSQZLKIQIOKPRM-UHFFFAOYSA-N
MW198.02 g/mol
LogP0.75
Rot. Bonds3

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

1-bromo-2-nitrobutan-1-ol (PubChem CID 160717516) has the molecular formula C4H8BrNO3 and a molecular weight of 198.02 g/mol. Its IUPAC name is 1-bromo-2-nitrobutan-1-ol.

Molecular Properties

Compound Name1-bromo-2-nitrobutan-1-ol
PubChem CID160717516
Molecular FormulaC4H8BrNO3
Molecular Weight198.02 g/mol
Exact Mass196.97
IUPAC Name1-bromo-2-nitrobutan-1-ol
SMILESCCC(C(O)Br)[N+](=O)[O-]
InChIInChI=1S/C4H8BrNO3/c1-2-3(4(5)7)6(8)9/h3-4,7H,2H2,1H3
InChIKeyRSQZLKIQIOKPRM-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
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'}

Analyze 1-bromo-2-nitrobutan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobutan-1-ol?
The IUPAC name of 1-bromo-2-nitrobutan-1-ol (CID 160717516) is 1-bromo-2-nitrobutan-1-ol.
What is the SMILES notation for 1-bromo-2-nitrobutan-1-ol?
The canonical SMILES for 1-bromo-2-nitrobutan-1-ol is CCC(C(O)Br)[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-nitrobutan-1-ol?
The InChIKey is RSQZLKIQIOKPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO3/c1-2-3(4(5)7)6(8)9/h3-4,7H,2H2,1H3.
What are the key properties of 1-bromo-2-nitrobutan-1-ol?
1-bromo-2-nitrobutan-1-ol has a molecular weight of 198.02 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitrobutan-1-ol is sourced from PubChem (CID 160717516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).