(1-azido-2-diethoxyphosphorylethyl)benzene

C12H18N3O3P — CID 122374136

IUPAC(1-azido-2-diethoxyphosphorylethyl)benzene
SMILESCCOP(=O)(CC(N=[N+]=[N-])c1ccccc1)OCC
InChIInChI=1S/C12H18N3O3P/c1-3-17-19(16,18-4-2)10-12(14-15-13)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyXRMLSUSYLNLWQU-UHFFFAOYSA-N
MW283.27 g/mol
LogP4.30
Rot. Bonds8

About (1-azido-2-diethoxyphosphorylethyl)benzene

(1-azido-2-diethoxyphosphorylethyl)benzene (PubChem CID 122374136) has the molecular formula C12H18N3O3P and a molecular weight of 283.27 g/mol. Its IUPAC name is (1-azido-2-diethoxyphosphorylethyl)benzene.

Molecular Properties

Compound Name(1-azido-2-diethoxyphosphorylethyl)benzene
PubChem CID122374136
Molecular FormulaC12H18N3O3P
Molecular Weight283.27 g/mol
Exact Mass283.11
IUPAC Name(1-azido-2-diethoxyphosphorylethyl)benzene
SMILESCCOP(=O)(CC(N=[N+]=[N-])c1ccccc1)OCC
InChIInChI=1S/C12H18N3O3P/c1-3-17-19(16,18-4-2)10-12(14-15-13)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyXRMLSUSYLNLWQU-UHFFFAOYSA-N
XLogP4.30
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1-azido-2-diethoxyphosphorylethyl)benzene?
The IUPAC name of (1-azido-2-diethoxyphosphorylethyl)benzene (CID 122374136) is (1-azido-2-diethoxyphosphorylethyl)benzene.
What is the SMILES notation for (1-azido-2-diethoxyphosphorylethyl)benzene?
The canonical SMILES for (1-azido-2-diethoxyphosphorylethyl)benzene is CCOP(=O)(CC(N=[N+]=[N-])c1ccccc1)OCC.
What is the InChIKey of (1-azido-2-diethoxyphosphorylethyl)benzene?
The InChIKey is XRMLSUSYLNLWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O3P/c1-3-17-19(16,18-4-2)10-12(14-15-13)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of (1-azido-2-diethoxyphosphorylethyl)benzene?
(1-azido-2-diethoxyphosphorylethyl)benzene has a molecular weight of 283.27 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azido-2-diethoxyphosphorylethyl)benzene is sourced from PubChem (CID 122374136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).