3-bromopropyl dimethyl phosphate

C5H12BrO4P — CID 156628564

IUPAC3-bromopropyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCCBr
InChIInChI=1S/C5H12BrO4P/c1-8-11(7,9-2)10-5-3-4-6/h3-5H2,1-2H3
InChIKeyXIMMACJLEYFCJK-UHFFFAOYSA-N
MW247.02 g/mol
LogP2.19
Rot. Bonds6

About 3-bromopropyl dimethyl phosphate

3-bromopropyl dimethyl phosphate (PubChem CID 156628564) has the molecular formula C5H12BrO4P and a molecular weight of 247.02 g/mol. Its IUPAC name is 3-bromopropyl dimethyl phosphate.

Molecular Properties

Compound Name3-bromopropyl dimethyl phosphate
PubChem CID156628564
Molecular FormulaC5H12BrO4P
Molecular Weight247.02 g/mol
Exact Mass245.97
IUPAC Name3-bromopropyl dimethyl phosphate
SMILESCOP(=O)(OC)OCCCBr
InChIInChI=1S/C5H12BrO4P/c1-8-11(7,9-2)10-5-3-4-6/h3-5H2,1-2H3
InChIKeyXIMMACJLEYFCJK-UHFFFAOYSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.02
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-sulfanylpropyl phosphate
CID 88756184
dimethyl 3-(trimethyl-λ4-sulfanyl)propyl phosphate
CID 146177362
3-formamidopropyl dimethyl phosphate
CID 143134833
azane;3-bromopropyl dihydrogen phosphate
CID 174914658
2-[2-(2-methoxyethoxy)ethoxy]ethyl dimethyl phosphate
CID 140898366
bis[3-hydroxypropoxy(methoxy)phosphoryl] 3-hydroxypropyl phosphate
CID 20588951
bis(2-bromoethyl) undecyl phosphate
CID 54074292
2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 121392301
2-cyanoethyl dimethyl phosphate
CID 20665266
butyl 4-hydroxybutyl methyl phosphate
CID 71322599
butyl hexadecyl methyl phosphate;trimethylazanium
CID 145097672
3-bromopropyl octyl hydrogen phosphate
CID 170336027

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl dimethyl phosphate?
The IUPAC name of 3-bromopropyl dimethyl phosphate (CID 156628564) is 3-bromopropyl dimethyl phosphate.
What is the SMILES notation for 3-bromopropyl dimethyl phosphate?
The canonical SMILES for 3-bromopropyl dimethyl phosphate is COP(=O)(OC)OCCCBr.
What is the InChIKey of 3-bromopropyl dimethyl phosphate?
The InChIKey is XIMMACJLEYFCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrO4P/c1-8-11(7,9-2)10-5-3-4-6/h3-5H2,1-2H3.
What are the key properties of 3-bromopropyl dimethyl phosphate?
3-bromopropyl dimethyl phosphate has a molecular weight of 247.02 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl dimethyl phosphate is sourced from PubChem (CID 156628564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).