1-bromo-3-diethoxyphosphorylbenzene

C10H14BrO3P — CID 15836522

IUPAC1-bromo-3-diethoxyphosphorylbenzene
SMILESCCOP(=O)(OCC)c1cccc(Br)c1
InChIInChI=1S/C10H14BrO3P/c1-3-13-15(12,14-4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3
InChIKeyRPBJRLXLLONXDW-UHFFFAOYSA-N
MW293.10 g/mol
LogP3.34
Rot. Bonds5

About 1-bromo-3-diethoxyphosphorylbenzene

1-bromo-3-diethoxyphosphorylbenzene (PubChem CID 15836522) has the molecular formula C10H14BrO3P and a molecular weight of 293.10 g/mol. Its IUPAC name is 1-bromo-3-diethoxyphosphorylbenzene.

Molecular Properties

Compound Name1-bromo-3-diethoxyphosphorylbenzene
PubChem CID15836522
Molecular FormulaC10H14BrO3P
Molecular Weight293.10 g/mol
Exact Mass291.99
IUPAC Name1-bromo-3-diethoxyphosphorylbenzene
SMILESCCOP(=O)(OCC)c1cccc(Br)c1
InChIInChI=1S/C10H14BrO3P/c1-3-13-15(12,14-4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3
InChIKeyRPBJRLXLLONXDW-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-3-diethoxyphosphorylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-diethoxyphosphorylbenzene?
The IUPAC name of 1-bromo-3-diethoxyphosphorylbenzene (CID 15836522) is 1-bromo-3-diethoxyphosphorylbenzene.
What is the SMILES notation for 1-bromo-3-diethoxyphosphorylbenzene?
The canonical SMILES for 1-bromo-3-diethoxyphosphorylbenzene is CCOP(=O)(OCC)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-diethoxyphosphorylbenzene?
The InChIKey is RPBJRLXLLONXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrO3P/c1-3-13-15(12,14-4-2)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-bromo-3-diethoxyphosphorylbenzene?
1-bromo-3-diethoxyphosphorylbenzene has a molecular weight of 293.10 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-diethoxyphosphorylbenzene is sourced from PubChem (CID 15836522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).