2-[bromomethyl(propan-2-yl)phosphoryl]propane

C7H16BrOP — CID 59576289

IUPAC2-[bromomethyl(propan-2-yl)phosphoryl]propane
SMILESCC(C)P(=O)(CBr)C(C)C
InChIInChI=1S/C7H16BrOP/c1-6(2)10(9,5-8)7(3)4/h6-7H,5H2,1-4H3
InChIKeyVTCSKEALDUGOJR-UHFFFAOYSA-N
MW227.08 g/mol
LogP3.52
Rot. Bonds3

About 2-[bromomethyl(propan-2-yl)phosphoryl]propane

2-[bromomethyl(propan-2-yl)phosphoryl]propane (PubChem CID 59576289) has the molecular formula C7H16BrOP and a molecular weight of 227.08 g/mol. Its IUPAC name is 2-[bromomethyl(propan-2-yl)phosphoryl]propane.

Molecular Properties

Compound Name2-[bromomethyl(propan-2-yl)phosphoryl]propane
PubChem CID59576289
Molecular FormulaC7H16BrOP
Molecular Weight227.08 g/mol
Exact Mass226.01
IUPAC Name2-[bromomethyl(propan-2-yl)phosphoryl]propane
SMILESCC(C)P(=O)(CBr)C(C)C
InChIInChI=1S/C7H16BrOP/c1-6(2)10(9,5-8)7(3)4/h6-7H,5H2,1-4H3
InChIKeyVTCSKEALDUGOJR-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.08
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromomethyl(propan-2-yl)phosphoryl]propane?
The IUPAC name of 2-[bromomethyl(propan-2-yl)phosphoryl]propane (CID 59576289) is 2-[bromomethyl(propan-2-yl)phosphoryl]propane.
What is the SMILES notation for 2-[bromomethyl(propan-2-yl)phosphoryl]propane?
The canonical SMILES for 2-[bromomethyl(propan-2-yl)phosphoryl]propane is CC(C)P(=O)(CBr)C(C)C.
What is the InChIKey of 2-[bromomethyl(propan-2-yl)phosphoryl]propane?
The InChIKey is VTCSKEALDUGOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrOP/c1-6(2)10(9,5-8)7(3)4/h6-7H,5H2,1-4H3.
What are the key properties of 2-[bromomethyl(propan-2-yl)phosphoryl]propane?
2-[bromomethyl(propan-2-yl)phosphoryl]propane has a molecular weight of 227.08 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromomethyl(propan-2-yl)phosphoryl]propane is sourced from PubChem (CID 59576289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).