2-bromo-4-dimethylphosphorylaniline

C8H11BrNOP — CID 169246473

IUPAC2-bromo-4-dimethylphosphorylaniline
SMILESCP(C)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C8H11BrNOP/c1-12(2,11)6-3-4-8(10)7(9)5-6/h3-5H,10H2,1-2H3
InChIKeyVSGRFFLYIKSWSJ-UHFFFAOYSA-N
MW248.06 g/mol
LogP2.28
Rot. Bonds1

About 2-bromo-4-dimethylphosphorylaniline

2-bromo-4-dimethylphosphorylaniline (PubChem CID 169246473) has the molecular formula C8H11BrNOP and a molecular weight of 248.06 g/mol. Its IUPAC name is 2-bromo-4-dimethylphosphorylaniline.

Molecular Properties

Compound Name2-bromo-4-dimethylphosphorylaniline
PubChem CID169246473
Molecular FormulaC8H11BrNOP
Molecular Weight248.06 g/mol
Exact Mass246.98
IUPAC Name2-bromo-4-dimethylphosphorylaniline
SMILESCP(C)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C8H11BrNOP/c1-12(2,11)6-3-4-8(10)7(9)5-6/h3-5H,10H2,1-2H3
InChIKeyVSGRFFLYIKSWSJ-UHFFFAOYSA-N
XLogP2.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-dimethylphosphorylaniline?
The IUPAC name of 2-bromo-4-dimethylphosphorylaniline (CID 169246473) is 2-bromo-4-dimethylphosphorylaniline.
What is the SMILES notation for 2-bromo-4-dimethylphosphorylaniline?
The canonical SMILES for 2-bromo-4-dimethylphosphorylaniline is CP(C)(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 2-bromo-4-dimethylphosphorylaniline?
The InChIKey is VSGRFFLYIKSWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrNOP/c1-12(2,11)6-3-4-8(10)7(9)5-6/h3-5H,10H2,1-2H3.
What are the key properties of 2-bromo-4-dimethylphosphorylaniline?
2-bromo-4-dimethylphosphorylaniline has a molecular weight of 248.06 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-dimethylphosphorylaniline is sourced from PubChem (CID 169246473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).