1-bromobutane;dihydrochloride

C4H11BrCl2 — CID 172714525

IUPAC1-bromobutane;dihydrochloride
SMILESCCCCBr.Cl.Cl
InChIInChI=1S/C4H9Br.2ClH/c1-2-3-4-5;;/h2-4H2,1H3;2*1H
InChIKeyFRLQRWSYOYOEEN-UHFFFAOYSA-N
MW209.94 g/mol
LogP3.03
Rot. Bonds2

About 1-bromobutane;dihydrochloride

1-bromobutane;dihydrochloride (PubChem CID 172714525) has the molecular formula C4H11BrCl2 and a molecular weight of 209.94 g/mol. Its IUPAC name is 1-bromobutane;dihydrochloride.

Molecular Properties

Compound Name1-bromobutane;dihydrochloride
PubChem CID172714525
Molecular FormulaC4H11BrCl2
Molecular Weight209.94 g/mol
Exact Mass207.94
IUPAC Name1-bromobutane;dihydrochloride
SMILESCCCCBr.Cl.Cl
InChIInChI=1S/C4H9Br.2ClH/c1-2-3-4-5;;/h2-4H2,1H3;2*1H
InChIKeyFRLQRWSYOYOEEN-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.94
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-bromobutane;dihydrochloride?
The IUPAC name of 1-bromobutane;dihydrochloride (CID 172714525) is 1-bromobutane;dihydrochloride.
What is the SMILES notation for 1-bromobutane;dihydrochloride?
The canonical SMILES for 1-bromobutane;dihydrochloride is CCCCBr.Cl.Cl.
What is the InChIKey of 1-bromobutane;dihydrochloride?
The InChIKey is FRLQRWSYOYOEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Br.2ClH/c1-2-3-4-5;;/h2-4H2,1H3;2*1H.
What are the key properties of 1-bromobutane;dihydrochloride?
1-bromobutane;dihydrochloride has a molecular weight of 209.94 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;dihydrochloride is sourced from PubChem (CID 172714525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).