1,4-dibromobutan-2-ol

C4H8Br2O — CID 29570

IUPAC1,4-dibromobutan-2-ol
SMILESOC(CBr)CCBr
InChIInChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2
InChIKeyPSSRAPMBSMSACN-UHFFFAOYSA-N
MW231.91 g/mol
LogP1.53
Rot. Bonds3

About 1,4-dibromobutan-2-ol

1,4-dibromobutan-2-ol (PubChem CID 29570) has the molecular formula C4H8Br2O and a molecular weight of 231.91 g/mol. Its IUPAC name is 1,4-dibromobutan-2-ol.

Molecular Properties

Compound Name1,4-dibromobutan-2-ol
PubChem CID29570
Molecular FormulaC4H8Br2O
Molecular Weight231.91 g/mol
Exact Mass229.89
IUPAC Name1,4-dibromobutan-2-ol
SMILESOC(CBr)CCBr
InChIInChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2
InChIKeyPSSRAPMBSMSACN-UHFFFAOYSA-N
XLogP1.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.91
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromobutan-2-ol?
The IUPAC name of 1,4-dibromobutan-2-ol (CID 29570) is 1,4-dibromobutan-2-ol.
What is the SMILES notation for 1,4-dibromobutan-2-ol?
The canonical SMILES for 1,4-dibromobutan-2-ol is OC(CBr)CCBr.
What is the InChIKey of 1,4-dibromobutan-2-ol?
The InChIKey is PSSRAPMBSMSACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2.
What are the key properties of 1,4-dibromobutan-2-ol?
1,4-dibromobutan-2-ol has a molecular weight of 231.91 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromobutan-2-ol is sourced from PubChem (CID 29570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).