1-bromo-3-(diethoxyphosphorylmethoxy)benzene

C11H16BrO4P — CID 156817200

IUPAC1-bromo-3-(diethoxyphosphorylmethoxy)benzene
SMILESCCOP(=O)(COc1cccc(Br)c1)OCC
InChIInChI=1S/C11H16BrO4P/c1-3-15-17(13,16-4-2)9-14-11-7-5-6-10(12)8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyJYQQUWFGWKINNS-UHFFFAOYSA-N
MW323.12 g/mol
LogP4.05
Rot. Bonds7

About 1-bromo-3-(diethoxyphosphorylmethoxy)benzene

1-bromo-3-(diethoxyphosphorylmethoxy)benzene (PubChem CID 156817200) has the molecular formula C11H16BrO4P and a molecular weight of 323.12 g/mol. Its IUPAC name is 1-bromo-3-(diethoxyphosphorylmethoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-(diethoxyphosphorylmethoxy)benzene
PubChem CID156817200
Molecular FormulaC11H16BrO4P
Molecular Weight323.12 g/mol
Exact Mass322.00
IUPAC Name1-bromo-3-(diethoxyphosphorylmethoxy)benzene
SMILESCCOP(=O)(COc1cccc(Br)c1)OCC
InChIInChI=1S/C11H16BrO4P/c1-3-15-17(13,16-4-2)9-14-11-7-5-6-10(12)8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyJYQQUWFGWKINNS-UHFFFAOYSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.12
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine
CID 156817142
1-bromo-3-ethoxybenzene;ethane
CID 143900364
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole
CID 59132381
(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine
CID 134967811
2-[3-(diethoxyphosphorylmethoxy)phenyl]-1,3-benzothiazole
CID 25117359
[4-(diethoxyphosphorylmethoxy)phenyl]methanol
CID 23257899
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
1-bromo-3-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]benzene
CID 2899232
6-bromo-4-(diethoxyphosphorylmethoxy)-1,3-benzothiazole
CID 142649801
2-(3-bromophenoxy)-N,N-dipropylacetamide
CID 112977337

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(diethoxyphosphorylmethoxy)benzene?
The IUPAC name of 1-bromo-3-(diethoxyphosphorylmethoxy)benzene (CID 156817200) is 1-bromo-3-(diethoxyphosphorylmethoxy)benzene.
What is the SMILES notation for 1-bromo-3-(diethoxyphosphorylmethoxy)benzene?
The canonical SMILES for 1-bromo-3-(diethoxyphosphorylmethoxy)benzene is CCOP(=O)(COc1cccc(Br)c1)OCC.
What is the InChIKey of 1-bromo-3-(diethoxyphosphorylmethoxy)benzene?
The InChIKey is JYQQUWFGWKINNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrO4P/c1-3-15-17(13,16-4-2)9-14-11-7-5-6-10(12)8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-bromo-3-(diethoxyphosphorylmethoxy)benzene?
1-bromo-3-(diethoxyphosphorylmethoxy)benzene has a molecular weight of 323.12 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(diethoxyphosphorylmethoxy)benzene is sourced from PubChem (CID 156817200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).