[[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene

C13H21N3O5P2 — CID 21015356

IUPAC[[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene
SMILESCCOP(=O)(OCC)C(N=[N+]=[N-])P(=O)(OCC)c1ccccc1
InChIInChI=1S/C13H21N3O5P2/c1-4-19-22(17,12-10-8-7-9-11-12)13(15-16-14)23(18,20-5-2)21-6-3/h7-11,13H,4-6H2,1-3H3
InChIKeyRZDMTHQXWBZLLY-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.49
Rot. Bonds10

About [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene

[[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene (PubChem CID 21015356) has the molecular formula C13H21N3O5P2 and a molecular weight of 361.28 g/mol. Its IUPAC name is [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene.

Molecular Properties

Compound Name[[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene
PubChem CID21015356
Molecular FormulaC13H21N3O5P2
Molecular Weight361.28 g/mol
Exact Mass361.10
IUPAC Name[[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene
SMILESCCOP(=O)(OCC)C(N=[N+]=[N-])P(=O)(OCC)c1ccccc1
InChIInChI=1S/C13H21N3O5P2/c1-4-19-22(17,12-10-8-7-9-11-12)13(15-16-14)23(18,20-5-2)21-6-3/h7-11,13H,4-6H2,1-3H3
InChIKeyRZDMTHQXWBZLLY-UHFFFAOYSA-N
XLogP4.49
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[[(S)-diethoxyphosphoryl(fluoro)methyl]-ethoxyphosphoryl]benzene
CID 10449767
1-azido-N-benzyl-1-diethoxyphosphorylmethanamine
CID 24975691
1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755
2,2,2-trichloro-1-[ethoxy(phenyl)phosphoryl]ethanol
CID 46220815
[ethoxy-[[ethoxy(phenyl)phosphoryl]-[ethoxy(phenyl)phosphoryl]sulfanylmethyl]phosphoryl]benzene
CID 23280723
1-azido-1-diethoxyphosphorylpropane
CID 10353441
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
(2S)-2-[ethoxy(phenyl)phosphoryl]-1-phenylbutan-1-one
CID 11861697
1-diethoxyphosphoryl-N-diphenylphosphorylpropan-1-amine
CID 177454957
(R)-[ethoxy(phenyl)phosphoryl]-(4-fluorophenyl)methanol
CID 11860165
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634

Frequently Asked Questions

What is the IUPAC name of [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene?
The IUPAC name of [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene (CID 21015356) is [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene.
What is the SMILES notation for [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene?
The canonical SMILES for [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene is CCOP(=O)(OCC)C(N=[N+]=[N-])P(=O)(OCC)c1ccccc1.
What is the InChIKey of [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene?
The InChIKey is RZDMTHQXWBZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5P2/c1-4-19-22(17,12-10-8-7-9-11-12)13(15-16-14)23(18,20-5-2)21-6-3/h7-11,13H,4-6H2,1-3H3.
What are the key properties of [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene?
[[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene has a molecular weight of 361.28 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene is sourced from PubChem (CID 21015356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).