1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium

C4H7BrO3P+ — CID 87187291

IUPAC1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium
SMILESC=CC(CBr)O[P+](=O)O
InChIInChI=1S/C4H6BrO3P/c1-2-4(3-5)8-9(6)7/h2,4H,1,3H2/p+1
InChIKeyQRHSNUWOAXBVNY-UHFFFAOYSA-O
MW213.97 g/mol
LogP1.60
Rot. Bonds4

About 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium

1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium (PubChem CID 87187291) has the molecular formula C4H7BrO3P+ and a molecular weight of 213.97 g/mol. Its IUPAC name is 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium
PubChem CID87187291
Molecular FormulaC4H7BrO3P+
Molecular Weight213.97 g/mol
Exact Mass212.93
IUPAC Name1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium
SMILESC=CC(CBr)O[P+](=O)O
InChIInChI=1S/C4H6BrO3P/c1-2-4(3-5)8-9(6)7/h2,4H,1,3H2/p+1
InChIKeyQRHSNUWOAXBVNY-UHFFFAOYSA-O
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.97
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium?
The IUPAC name of 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium (CID 87187291) is 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium.
What is the SMILES notation for 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium?
The canonical SMILES for 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium is C=CC(CBr)O[P+](=O)O.
What is the InChIKey of 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium?
The InChIKey is QRHSNUWOAXBVNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6BrO3P/c1-2-4(3-5)8-9(6)7/h2,4H,1,3H2/p+1.
What are the key properties of 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium?
1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium has a molecular weight of 213.97 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobut-3-en-2-yloxy-hydroxy-oxophosphanium is sourced from PubChem (CID 87187291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).