3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide

C11H14BrOP — CID 102170737

IUPAC3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide
SMILESCC1CP(=O)(c2ccccc2)CC1Br
InChIInChI=1S/C11H14BrOP/c1-9-7-14(13,8-11(9)12)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyJUBWDRNQSOHTRJ-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.09
Rot. Bonds1

About 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide

3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide (PubChem CID 102170737) has the molecular formula C11H14BrOP and a molecular weight of 273.11 g/mol. Its IUPAC name is 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide.

Molecular Properties

Compound Name3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide
PubChem CID102170737
Molecular FormulaC11H14BrOP
Molecular Weight273.11 g/mol
Exact Mass272.00
IUPAC Name3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide
SMILESCC1CP(=O)(c2ccccc2)CC1Br
InChIInChI=1S/C11H14BrOP/c1-9-7-14(13,8-11(9)12)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyJUBWDRNQSOHTRJ-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.09
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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Related Compounds

(5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione
CID 23415921
3-[2-(1-oxo-1-phenyl-1λ5-phospholan-3-yl)ethyl]-1-phenyl-1λ5-phospholane 1-oxide
CID 132561705
2,3-dibromo-3,4-dimethyl-1-phenyl-1λ5-phospholane 1-oxide
CID 102258017
(1R,3S)-3-methyl-1-phenyl-2,3-dihydrophosphindole 1-oxide
CID 23419049
CID 59360341
CID 59360341
3-bromo-1-phenyl-2,3-dihydro-1λ5-phosphole 1-oxide
CID 14392855
3,4-dimethyl-1-phenyl-2,3-dihydro-1λ5-phosphole 1-oxide
CID 23454564
4-phenyl-1,4lambda5-oxaphosphinane 4-oxide
CID 4134640
2,3-dibromo-5-methyl-1,3-diphenyl-1λ5-phospholane 1-oxide
CID 25014281
3,5-dimethyl-1-phenyl-2,3-dihydrophosphindole 1-oxide
CID 12543020
(4S)-7-methyl-2-oxo-2-phenyl-2λ5-phosphabicyclo[2.2.1]heptan-5-one
CID 167093215
3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide
CID 3663884

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide?
The IUPAC name of 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide (CID 102170737) is 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide.
What is the SMILES notation for 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide?
The canonical SMILES for 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide is CC1CP(=O)(c2ccccc2)CC1Br.
What is the InChIKey of 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide?
The InChIKey is JUBWDRNQSOHTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrOP/c1-9-7-14(13,8-11(9)12)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide?
3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide has a molecular weight of 273.11 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide is sourced from PubChem (CID 102170737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).