1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene

C10H13N4O5P — CID 24806191

IUPAC1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
SMILESCCOP(=O)(CCN=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N4O5P/c1-2-18-20(17,8-7-12-13-11)19-10-5-3-9(4-6-10)14(15)16/h3-6H,2,7-8H2,1H3
InChIKeyYQBDBXNSMXLJAD-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.51
Rot. Bonds8

About 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene

1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene (PubChem CID 24806191) has the molecular formula C10H13N4O5P and a molecular weight of 300.21 g/mol. Its IUPAC name is 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
PubChem CID24806191
Molecular FormulaC10H13N4O5P
Molecular Weight300.21 g/mol
Exact Mass300.06
IUPAC Name1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
SMILESCCOP(=O)(CCN=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N4O5P/c1-2-18-20(17,8-7-12-13-11)19-10-5-3-9(4-6-10)14(15)16/h3-6H,2,7-8H2,1H3
InChIKeyYQBDBXNSMXLJAD-UHFFFAOYSA-N
XLogP3.51
TPSA127.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365
1-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
ethoxy-[2-[ethoxy-(4-nitrophenoxy)phosphinothioyl]ethyl]-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
CID 23412936
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
1-[ethyl(2-fluoroethoxy)phosphoryl]oxy-4-nitrobenzene
CID 71579906
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene
CID 71580000
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 138655609

Frequently Asked Questions

What is the IUPAC name of 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene?
The IUPAC name of 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene (CID 24806191) is 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene.
What is the SMILES notation for 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene?
The canonical SMILES for 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene is CCOP(=O)(CCN=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene?
The InChIKey is YQBDBXNSMXLJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O5P/c1-2-18-20(17,8-7-12-13-11)19-10-5-3-9(4-6-10)14(15)16/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene?
1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene has a molecular weight of 300.21 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene is sourced from PubChem (CID 24806191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).