1-bromo-4-(diethoxyphosphorylmethyl)benzene

C11H16BrO3P — CID 11077666

IUPAC1-bromo-4-(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1ccc(Br)cc1)OCC
InChIInChI=1S/C11H16BrO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyIPTXXSZUISGKCJ-UHFFFAOYSA-N
MW307.12 g/mol
LogP4.22
Rot. Bonds6

About 1-bromo-4-(diethoxyphosphorylmethyl)benzene

1-bromo-4-(diethoxyphosphorylmethyl)benzene (PubChem CID 11077666) has the molecular formula C11H16BrO3P and a molecular weight of 307.12 g/mol. Its IUPAC name is 1-bromo-4-(diethoxyphosphorylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(diethoxyphosphorylmethyl)benzene
PubChem CID11077666
Molecular FormulaC11H16BrO3P
Molecular Weight307.12 g/mol
Exact Mass306.00
IUPAC Name1-bromo-4-(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1ccc(Br)cc1)OCC
InChIInChI=1S/C11H16BrO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyIPTXXSZUISGKCJ-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(diethoxyphosphorylmethyl)benzene?
The IUPAC name of 1-bromo-4-(diethoxyphosphorylmethyl)benzene (CID 11077666) is 1-bromo-4-(diethoxyphosphorylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(diethoxyphosphorylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(diethoxyphosphorylmethyl)benzene is CCOP(=O)(Cc1ccc(Br)cc1)OCC.
What is the InChIKey of 1-bromo-4-(diethoxyphosphorylmethyl)benzene?
The InChIKey is IPTXXSZUISGKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-bromo-4-(diethoxyphosphorylmethyl)benzene?
1-bromo-4-(diethoxyphosphorylmethyl)benzene has a molecular weight of 307.12 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(diethoxyphosphorylmethyl)benzene is sourced from PubChem (CID 11077666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).