1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene

C12H18BrO3P — CID 54219475

IUPAC1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene
SMILESCCOP(=O)(OCC)C(Br)c1ccccc1C
InChIInChI=1S/C12H18BrO3P/c1-4-15-17(14,16-5-2)12(13)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3
InChIKeyQBNVXKIPIRVOOL-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.65
Rot. Bonds6

About 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene

1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene (PubChem CID 54219475) has the molecular formula C12H18BrO3P and a molecular weight of 321.15 g/mol. Its IUPAC name is 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene
PubChem CID54219475
Molecular FormulaC12H18BrO3P
Molecular Weight321.15 g/mol
Exact Mass320.02
IUPAC Name1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene
SMILESCCOP(=O)(OCC)C(Br)c1ccccc1C
InChIInChI=1S/C12H18BrO3P/c1-4-15-17(14,16-5-2)12(13)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3
InChIKeyQBNVXKIPIRVOOL-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene
CID 87119902
(S)-(2-bromophenyl)-diethoxyphosphorylmethanamine
CID 171191613
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
2-[(S)-amino(diethoxyphosphoryl)methyl]phenol
CID 171191680
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
(S)-diethoxyphosphoryl-(2-methoxyphenyl)methanamine
CID 92836108
(S)-diethoxyphosphoryl-(2,3-difluorophenyl)methanamine
CID 171191753
(R)-(2-chloro-6-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192309
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
1-[ethoxy-(2-methylphenyl)phosphoryl]-2-methylbenzene
CID 23081831
propyl (2S)-2-bromo-2-(2-methylphenyl)acetate
CID 101158902
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene?
The IUPAC name of 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene (CID 54219475) is 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene.
What is the SMILES notation for 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene?
The canonical SMILES for 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene is CCOP(=O)(OCC)C(Br)c1ccccc1C.
What is the InChIKey of 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene?
The InChIKey is QBNVXKIPIRVOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrO3P/c1-4-15-17(14,16-5-2)12(13)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3.
What are the key properties of 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene?
1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene has a molecular weight of 321.15 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene is sourced from PubChem (CID 54219475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).