1-bromopropane;phosphono dihydrogen phosphate

C3H11BrO7P2 — CID 175963384

IUPAC1-bromopropane;phosphono dihydrogen phosphate
SMILESCCCBr.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C3H7Br.H4O7P2/c1-2-3-4;1-8(2,3)7-9(4,5)6/h2-3H2,1H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyWTYJTXSCZVNWDH-UHFFFAOYSA-N
MW300.97 g/mol
LogP0.98
Rot. Bonds3

About 1-bromopropane;phosphono dihydrogen phosphate

1-bromopropane;phosphono dihydrogen phosphate (PubChem CID 175963384) has the molecular formula C3H11BrO7P2 and a molecular weight of 300.97 g/mol. Its IUPAC name is 1-bromopropane;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name1-bromopropane;phosphono dihydrogen phosphate
PubChem CID175963384
Molecular FormulaC3H11BrO7P2
Molecular Weight300.97 g/mol
Exact Mass299.92
IUPAC Name1-bromopropane;phosphono dihydrogen phosphate
SMILESCCCBr.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C3H7Br.H4O7P2/c1-2-3-4;1-8(2,3)7-9(4,5)6/h2-3H2,1H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyWTYJTXSCZVNWDH-UHFFFAOYSA-N
XLogP0.98
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.97
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;phosphono dihydrogen phosphate?
The IUPAC name of 1-bromopropane;phosphono dihydrogen phosphate (CID 175963384) is 1-bromopropane;phosphono dihydrogen phosphate.
What is the SMILES notation for 1-bromopropane;phosphono dihydrogen phosphate?
The canonical SMILES for 1-bromopropane;phosphono dihydrogen phosphate is CCCBr.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 1-bromopropane;phosphono dihydrogen phosphate?
The InChIKey is WTYJTXSCZVNWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Br.H4O7P2/c1-2-3-4;1-8(2,3)7-9(4,5)6/h2-3H2,1H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 1-bromopropane;phosphono dihydrogen phosphate?
1-bromopropane;phosphono dihydrogen phosphate has a molecular weight of 300.97 g/mol, XLogP of 0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane;phosphono dihydrogen phosphate is sourced from PubChem (CID 175963384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).