2,1,3-benzoxadiazol-5-yl diethyl phosphate

C10H13N2O5P — CID 154381505

IUPAC2,1,3-benzoxadiazol-5-yl diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc2nonc2c1
InChIInChI=1S/C10H13N2O5P/c1-3-14-18(13,15-4-2)16-8-5-6-9-10(7-8)12-17-11-9/h5-7H,3-4H2,1-2H3
InChIKeyKZWNUOCZJIFLHS-UHFFFAOYSA-N
MW272.20 g/mol
LogP2.78
Rot. Bonds6

About 2,1,3-benzoxadiazol-5-yl diethyl phosphate

2,1,3-benzoxadiazol-5-yl diethyl phosphate (PubChem CID 154381505) has the molecular formula C10H13N2O5P and a molecular weight of 272.20 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-yl diethyl phosphate.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-yl diethyl phosphate
PubChem CID154381505
Molecular FormulaC10H13N2O5P
Molecular Weight272.20 g/mol
Exact Mass272.06
IUPAC Name2,1,3-benzoxadiazol-5-yl diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc2nonc2c1
InChIInChI=1S/C10H13N2O5P/c1-3-14-18(13,15-4-2)16-8-5-6-9-10(7-8)12-17-11-9/h5-7H,3-4H2,1-2H3
InChIKeyKZWNUOCZJIFLHS-UHFFFAOYSA-N
XLogP2.78
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
CID 101168778
(4-chloro-3-methylphenyl) diethyl phosphate
CID 118592997
(3-aminophenyl) diethyl phosphate
CID 86127632
diethyl (4-formylphenyl) phosphate
CID 10539111
diethyl (4-methyl-2-oxochromen-7-yl) phosphate
CID 13477
ethyl bis(4-hydroxyphenyl) phosphate
CID 137357860
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] diethyl phosphate
CID 59859472
(4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate
CID 131976846
diethyl (3-nitrophenyl) phosphate
CID 521179
1-(2,1,3-benzoxadiazol-5-yloxy)-3,3-dimethylbutan-2-one
CID 545372
4-diethoxyphosphoryloxy-N-hydroxybenzeneamine oxide
CID 163180334
5-(2-bromoethoxy)-2,1,3-benzoxadiazole
CID 19045351

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-yl diethyl phosphate?
The IUPAC name of 2,1,3-benzoxadiazol-5-yl diethyl phosphate (CID 154381505) is 2,1,3-benzoxadiazol-5-yl diethyl phosphate.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-yl diethyl phosphate?
The canonical SMILES for 2,1,3-benzoxadiazol-5-yl diethyl phosphate is CCOP(=O)(OCC)Oc1ccc2nonc2c1.
What is the InChIKey of 2,1,3-benzoxadiazol-5-yl diethyl phosphate?
The InChIKey is KZWNUOCZJIFLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O5P/c1-3-14-18(13,15-4-2)16-8-5-6-9-10(7-8)12-17-11-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 2,1,3-benzoxadiazol-5-yl diethyl phosphate?
2,1,3-benzoxadiazol-5-yl diethyl phosphate has a molecular weight of 272.20 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-yl diethyl phosphate is sourced from PubChem (CID 154381505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).