2-azido-3-bromobutane-1,4-diol

C4H8BrN3O2 — CID 72663930

IUPAC2-azido-3-bromobutane-1,4-diol
SMILES[N-]=[N+]=NC(CO)C(Br)CO
InChIInChI=1S/C4H8BrN3O2/c5-3(1-9)4(2-10)7-8-6/h3-4,9-10H,1-2H2
InChIKeyMCCAXQPPSKURKM-UHFFFAOYSA-N
MW210.03 g/mol
LogP0.41
Rot. Bonds4

About 2-azido-3-bromobutane-1,4-diol

2-azido-3-bromobutane-1,4-diol (PubChem CID 72663930) has the molecular formula C4H8BrN3O2 and a molecular weight of 210.03 g/mol. Its IUPAC name is 2-azido-3-bromobutane-1,4-diol.

Molecular Properties

Compound Name2-azido-3-bromobutane-1,4-diol
PubChem CID72663930
Molecular FormulaC4H8BrN3O2
Molecular Weight210.03 g/mol
Exact Mass208.98
IUPAC Name2-azido-3-bromobutane-1,4-diol
SMILES[N-]=[N+]=NC(CO)C(Br)CO
InChIInChI=1S/C4H8BrN3O2/c5-3(1-9)4(2-10)7-8-6/h3-4,9-10H,1-2H2
InChIKeyMCCAXQPPSKURKM-UHFFFAOYSA-N
XLogP0.41
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.03
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-3-bromobutane-1,4-diol?
The IUPAC name of 2-azido-3-bromobutane-1,4-diol (CID 72663930) is 2-azido-3-bromobutane-1,4-diol.
What is the SMILES notation for 2-azido-3-bromobutane-1,4-diol?
The canonical SMILES for 2-azido-3-bromobutane-1,4-diol is [N-]=[N+]=NC(CO)C(Br)CO.
What is the InChIKey of 2-azido-3-bromobutane-1,4-diol?
The InChIKey is MCCAXQPPSKURKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrN3O2/c5-3(1-9)4(2-10)7-8-6/h3-4,9-10H,1-2H2.
What are the key properties of 2-azido-3-bromobutane-1,4-diol?
2-azido-3-bromobutane-1,4-diol has a molecular weight of 210.03 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-bromobutane-1,4-diol is sourced from PubChem (CID 72663930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).