1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene

C15H16NO5P — CID 89083365

IUPAC1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
SMILESCCP(=O)(Oc1ccc(C)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16NO5P/c1-3-22(19,20-14-8-4-12(2)5-9-14)21-15-10-6-13(7-11-15)16(17)18/h4-11H,3H2,1-2H3
InChIKeyVRNKBEBPOZWTPO-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.57
Rot. Bonds6

About 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene

1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene (PubChem CID 89083365) has the molecular formula C15H16NO5P and a molecular weight of 321.27 g/mol. Its IUPAC name is 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene.

Molecular Properties

Compound Name1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
PubChem CID89083365
Molecular FormulaC15H16NO5P
Molecular Weight321.27 g/mol
Exact Mass321.08
IUPAC Name1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
SMILESCCP(=O)(Oc1ccc(C)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16NO5P/c1-3-22(19,20-14-8-4-12(2)5-9-14)21-15-10-6-13(7-11-15)16(17)18/h4-11H,3H2,1-2H3
InChIKeyVRNKBEBPOZWTPO-UHFFFAOYSA-N
XLogP4.57
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
1-[ethyl(2-fluoroethoxy)phosphoryl]oxy-4-nitrobenzene
CID 71579906
1-[ethyl(3-iodopropoxy)phosphoryl]oxy-4-nitrobenzene
CID 71580000
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(4-nitrophenyl) phosphate
CID 4686862
1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
CID 24806191
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene?
The IUPAC name of 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene (CID 89083365) is 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene.
What is the SMILES notation for 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene?
The canonical SMILES for 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene is CCP(=O)(Oc1ccc(C)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene?
The InChIKey is VRNKBEBPOZWTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO5P/c1-3-22(19,20-14-8-4-12(2)5-9-14)21-15-10-6-13(7-11-15)16(17)18/h4-11H,3H2,1-2H3.
What are the key properties of 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene?
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene has a molecular weight of 321.27 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene is sourced from PubChem (CID 89083365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).